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PUBCHEM-ZINC05647500

 MMsINC code: MMs03334330
Type: Neutral
Formula: C10H13ClO
SMILES:   Clc1cc(ccc1O)CCCC
InChI:   InChI=1/C10H13ClO/c1-2-3-4-8-5-6-10(12)9(11)7-8/h5-7,12H,2-4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.666 g/mol  logS: -3.7768  SlogP: 3.38817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781739  Sterimol/B1: 2.11735  Sterimol/B2: 3.74202  Sterimol/B3: 3.96415
  Sterimol/B4: 4.6253  Sterimol/L: 13.1628 
 
 Surface and Volume Properties
  Accessible surface: 401.595  Positive charged surface: 234.176  Negative charged surface: 167.419  Volume: 186.5
  Hydrophobic surface: 330.938  Hydrophilic surface: 70.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.