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NCID-ZINC05954775

 MMsINC code: MMs02512872
Type: Ionized
Formula: C24H29N2O7+
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NCC[NH2+]C)c2cc(OC)c(O)c(OC)c2)C1=
O
InChI:   InChI=1/C24H28N2O7/c1-25-4-5-26-22-14-9-17-16(32-11-33-17)8-13(14)20(21-15(22)10-31-24(21)28)12-6-18(29-2)23(27)19(7-12)30-3/h6-9,15,20-22,25-27H,4-5,10-11H2,1-3H3/p+1/t15-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.503 g/mol  logS: -2.77799  SlogP: 0.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157963  Sterimol/B1: 4.18495  Sterimol/B2: 4.26939  Sterimol/B3: 5.93495
  Sterimol/B4: 8.5691  Sterimol/L: 18.2969 
 
 Surface and Volume Properties
  Accessible surface: 718.174  Positive charged surface: 591.97  Negative charged surface: 126.204  Volume: 424.125
  Hydrophobic surface: 488.816  Hydrophilic surface: 229.358
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02512871
NCID-ZINC05954775