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NCID-ZINC03995920

 MMsINC code: MMs02382460
Type: Ionized
Formula: C29H40NO9+
SMILES:   O1c2c(OC1)cc1CC[NH+]3C4(C(c1c2)C(OC(=O)C(O)(CCCC(O)(C)C)CC(O
C)=O)C(OC)=C4)CCC3
InChI:   InChI=1/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/p+1/t24-,25-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.637 g/mol  logS: -4.1533  SlogP: 1.16357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227755  Sterimol/B1: 4.63194  Sterimol/B2: 6.03045  Sterimol/B3: 6.65266
  Sterimol/B4: 9.58629  Sterimol/L: 16.8217 
 
 Surface and Volume Properties
  Accessible surface: 788.459  Positive charged surface: 621.176  Negative charged surface: 167.284  Volume: 518.875
  Hydrophobic surface: 601.08  Hydrophilic surface: 187.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02382459
NCID-ZINC03995920