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APOLLO-ZINC02380563

 MMsINC code: MMs00051614
Type: Neutral
Formula: C14H15ClN2O3
SMILES:   ClCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C14H15ClN2O3/c1-20-14(19)12(17-13(18)7-15)6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8,12,16H,6-7H2,1H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.738 g/mol  logS: -3.05583  SlogP: 1.60697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156358  Sterimol/B1: 2.56921  Sterimol/B2: 3.77352  Sterimol/B3: 4.61183
  Sterimol/B4: 9.00113  Sterimol/L: 13.0221 
 
 Surface and Volume Properties
  Accessible surface: 526.977  Positive charged surface: 311.479  Negative charged surface: 211.334  Volume: 269
  Hydrophobic surface: 351.662  Hydrophilic surface: 175.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.