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IBS-ZINC05031907

 MMsINC code: MMs01916190
Type: Neutral
Formula: C10H10ClNO2
SMILES:   Clc1cc2N(C(C)C)C(Oc2cc1)=O
InChI:   InChI=1/C10H10ClNO2/c1-6(2)12-8-5-7(11)3-4-9(8)14-10(12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.648 g/mol  logS: -3.44508  SlogP: 3.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122778  Sterimol/B1: 2.37447  Sterimol/B2: 4.43061  Sterimol/B3: 4.48243
  Sterimol/B4: 4.87476  Sterimol/L: 11.0003 
 
 Surface and Volume Properties
  Accessible surface: 393.963  Positive charged surface: 196.534  Negative charged surface: 197.428  Volume: 187.375
  Hydrophobic surface: 297.286  Hydrophilic surface: 96.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.