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CHEMBLOCK-ZINC04720673

 MMsINC code: MMs00573115
Type: Ionized
Formula: C19H18NO5-
SMILES:   O1c2cc(ccc2OC1)C(NC(=O)CCc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C19H19NO5/c21-18(9-6-13-4-2-1-3-5-13)20-15(11-19(22)23)14-7-8-16-17(10-14)25-12-24-16/h1-5,7-8,10,15H,6,9,11-12H2,(H,20,21)(H,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.355 g/mol  logS: -3.33561  SlogP: 1.44087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076248  Sterimol/B1: 3.27837  Sterimol/B2: 3.98401  Sterimol/B3: 4.11301
  Sterimol/B4: 7.65214  Sterimol/L: 17.7842 
 
 Surface and Volume Properties
  Accessible surface: 603.014  Positive charged surface: 355.384  Negative charged surface: 247.63  Volume: 319.625
  Hydrophobic surface: 434.689  Hydrophilic surface: 168.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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: 1
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Parent related molecule:


MMs00573114
CHEMBLOCK-ZINC04720673