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CHEMBLOCK-ZINC00920191

 MMsINC code: MMs00509465
Type: Ionized
Formula: C21H20NO4-
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-25-18-9-3-15(4-10-18)20-13-7-17(8-14-21(23)24)22(20)16-5-11-19(26-2)12-6-16/h3-7,9-13H,8,14H2,1-2H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -4.36807  SlogP: 2.84397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097366  Sterimol/B1: 2.44603  Sterimol/B2: 4.63701  Sterimol/B3: 6.48845
  Sterimol/B4: 6.95416  Sterimol/L: 16.7695 
 
 Surface and Volume Properties
  Accessible surface: 609.826  Positive charged surface: 402.468  Negative charged surface: 207.358  Volume: 343.375
  Hydrophobic surface: 499.732  Hydrophilic surface: 110.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00509464
CHEMBLOCK-ZINC00920191