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PUBCHEM-ZINC06091462

 MMsINC code: MMs03537468
Type: Neutral
Formula: C10H12ClNO2
SMILES:   Clc1c2CC(N)CCc2cc(O)c1O
InChI:   InChI=1/C10H12ClNO2/c11-9-7-4-6(12)2-1-5(7)3-8(13)10(9)14/h3,6,13-14H,1-2,4,12H2/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.664 g/mol  logS: -1.5073  SlogP: 1.56714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596037  Sterimol/B1: 2.69747  Sterimol/B2: 2.85943  Sterimol/B3: 3.05513
  Sterimol/B4: 6.51253  Sterimol/L: 11.3745 
 
 Surface and Volume Properties
  Accessible surface: 390.23  Positive charged surface: 249.605  Negative charged surface: 140.624  Volume: 189.375
  Hydrophobic surface: 236.886  Hydrophilic surface: 153.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03537469
PUBCHEM-ZINC06091462