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PUBCHEM-ZINC03617313

 MMsINC code: MMs03023439
Type: Neutral
Formula: C12H18ClNO
SMILES:   Clc1cc(ccc1)CC(O)CNC(C)C
InChI:   InChI=1/C12H18ClNO/c1-9(2)14-8-12(15)7-10-4-3-5-11(13)6-10/h3-6,9,12,14-15H,7-8H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.735 g/mol  logS: -2.37302  SlogP: 2.24137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628467  Sterimol/B1: 3.05133  Sterimol/B2: 3.52587  Sterimol/B3: 3.58464
  Sterimol/B4: 4.86823  Sterimol/L: 14.6465 
 
 Surface and Volume Properties
  Accessible surface: 476.234  Positive charged surface: 277.09  Negative charged surface: 199.145  Volume: 233.625
  Hydrophobic surface: 383.98  Hydrophilic surface: 92.254
 
 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


MMs03023440
PUBCHEM-ZINC03617313