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SIAL-ZINC04977523

 MMsINC code: MMs03926681
Type: Neutral
Formula: C7H10O
SMILES:   O=CC=1CCCCC=1
InChI:   InChI=1/C7H10O/c8-6-7-4-2-1-3-5-7/h4,6H,1-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.63508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -1.39507  SlogP: 1.6857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147139  Sterimol/B1: 2.5552  Sterimol/B2: 3.30764  Sterimol/B3: 3.57156
  Sterimol/B4: 3.68591  Sterimol/L: 9.20727 
 
 Surface and Volume Properties
  Accessible surface: 290.806  Positive charged surface: 208.171  Negative charged surface: 82.6354  Volume: 120.75
  Hydrophobic surface: 215.399  Hydrophilic surface: 75.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.