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CHEMBLOCK-ZINC00934726

 MMsINC code: MMs00509476
Type: Ionized
Formula: C22H15ClNO3-
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C22H16ClNO3/c1-12-3-6-18-15(9-12)16(22(25)26)11-19(24-18)21-8-7-20(27-21)14-5-4-13(2)17(23)10-14/h3-11H,1-2H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.819 g/mol  logS: -7.92976  SlogP: 4.79554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041187  Sterimol/B1: 2.52965  Sterimol/B2: 2.70984  Sterimol/B3: 4.64558
  Sterimol/B4: 5.63049  Sterimol/L: 19.2396 
 
 Surface and Volume Properties
  Accessible surface: 633.462  Positive charged surface: 294.069  Negative charged surface: 334.748  Volume: 347.75
  Hydrophobic surface: 528.886  Hydrophilic surface: 104.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00509475
CHEMBLOCK-ZINC00934726