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IBS-ZINC05031915

 MMsINC code: MMs01916193
Type: Neutral
Formula: C11H12ClNO2
SMILES:   Clc1cc2N(CCCC)C(Oc2cc1)=O
InChI:   InChI=1/C11H12ClNO2/c1-2-3-6-13-9-7-8(12)4-5-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.675 g/mol  logS: -3.83486  SlogP: 3.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755733  Sterimol/B1: 2.16905  Sterimol/B2: 3.94711  Sterimol/B3: 4.63154
  Sterimol/B4: 5.73348  Sterimol/L: 12.9638 
 
 Surface and Volume Properties
  Accessible surface: 428.254  Positive charged surface: 232.502  Negative charged surface: 195.752  Volume: 206.5
  Hydrophobic surface: 339.873  Hydrophilic surface: 88.381
 
 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.