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ASINEX-ZINC02555538

 MMsINC code: MMs00274732
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1ccccc1CNCCO
InChI:   InChI=1/C9H12ClNO/c10-9-4-2-1-3-8(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)=31.5156 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: 0.11561  Sterimol/B1: 2.43643  Sterimol/B2: 3.16803  Sterimol/B3: 3.51816
  Sterimol/B4: 5.90112  Sterimol/L: 12.2539 
 
 Surface and Volume Properties
  Accessible surface: 394.582  Positive charged surface: 240.271  Negative charged surface: 154.31  Volume: 180.75
  Hydrophobic surface: 326.068  Hydrophilic surface: 68.514
 
 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


MMs00274733
ASINEX-ZINC02555538