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IBS-ZINC02431261

 MMsINC code: MMs01861890
Type: Ionized
Formula: C26H29N2O7+
SMILES:   O1CC[NH+](CC1)CCN1C(C2=C(Oc3c(cccc3)C2=O)C1=O)c1cc(OC)c(OC)c
(OC)c1
InChI:   InChI=1/C26H28N2O7/c1-31-19-14-16(15-20(32-2)24(19)33-3)22-21-23(29)17-6-4-5-7-18(17)35-25(21)26(30)28(22)9-8-27-10-12-34-13-11-27/h4-7,14-15,22H,8-13H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.525 g/mol  logS: -5.08962  SlogP: 1.1357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198821  Sterimol/B1: 2.50852  Sterimol/B2: 6.34639  Sterimol/B3: 7.46279
  Sterimol/B4: 8.63414  Sterimol/L: 17.7378 
 
 Surface and Volume Properties
  Accessible surface: 759.524  Positive charged surface: 587.403  Negative charged surface: 172.121  Volume: 452
  Hydrophobic surface: 640.73  Hydrophilic surface: 118.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01861889
IBS-ZINC02431261