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PUBCHEM-ZINC02932970

MMsINC code: MMs02961989

Type: Neutral
Formula: C10H14ClNO2
SMILES:   Clc1ccccc1OCCNCCO
InChI:   InChI=1/C10H14ClNO2/c11-9-3-1-2-4-10(9)14-8-6-12-5-7-13/h1-4,12-13H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.68 g/mol  logS: -1.73395  SlogP: 1.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734416  Sterimol/B1: 2.86207  Sterimol/B2: 2.98524  Sterimol/B3: 4.22441
  Sterimol/B4: 5.34355  Sterimol/L: 13.9564 
 
 Surface and Volume Properties
  Accessible surface: 446.445  Positive charged surface: 290.195  Negative charged surface: 156.251  Volume: 205.25
  Hydrophobic surface: 383.135  Hydrophilic surface: 63.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02961990
PUBCHEM-ZINC02932970