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PUBCHEM-ZINC01998966

 MMsINC code: MMs02841440
Type: Neutral
Formula: C12H16ClNO
SMILES:   Clc1ccc2c(CCCC2N(C)C)c1O
InChI:   InChI=1/C12H16ClNO/c1-14(2)11-5-3-4-9-8(11)6-7-10(13)12(9)15/h6-7,11,15H,3-5H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.719 g/mol  logS: -2.21608  SlogP: 3.08007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149146  Sterimol/B1: 2.73891  Sterimol/B2: 3.7869  Sterimol/B3: 4.18948
  Sterimol/B4: 5.45492  Sterimol/L: 12.0848 
 
 Surface and Volume Properties
  Accessible surface: 417.642  Positive charged surface: 286.275  Negative charged surface: 131.367  Volume: 216.5
  Hydrophobic surface: 380.218  Hydrophilic surface: 37.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02841441
PUBCHEM-ZINC01998966