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OTAVA-ZINC05012576

 MMsINC code: MMs02587096
Type: Neutral
Formula: C18H13ClN2O3
SMILES:   Clc1cc(ccc1)-c1oc(cc1)C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C18H13ClN2O3/c19-14-8-4-7-13(11-14)15-9-10-16(24-15)18(23)21-20-17(22)12-5-2-1-3-6-12/h1-11H,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.766 g/mol  logS: -6.46444  SlogP: 3.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.98647e-07  Sterimol/B1: 2.09717  Sterimol/B2: 2.10278  Sterimol/B3: 4.4978
  Sterimol/B4: 5.64564  Sterimol/L: 20.3357 
 
 Surface and Volume Properties
  Accessible surface: 588.084  Positive charged surface: 264.606  Negative charged surface: 323.478  Volume: 306.5
  Hydrophobic surface: 485.751  Hydrophilic surface: 102.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.