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NCID-ZINC01648978

 MMsINC code: MMs02289014
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1ccc(cc1)CNCCO
InChI:   InChI=1/C9H12ClNO/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -1.65713  SlogP: 1.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108147  Sterimol/B1: 2.45868  Sterimol/B2: 3.14456  Sterimol/B3: 3.43918
  Sterimol/B4: 4.95178  Sterimol/L: 13.4228 
 
 Surface and Volume Properties
  Accessible surface: 401.917  Positive charged surface: 245.776  Negative charged surface: 156.14  Volume: 178.375
  Hydrophobic surface: 330.739  Hydrophilic surface: 71.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02289015
NCID-ZINC01648978