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NCID-ZINC05409961

 MMsINC code: MMs02459811
Type: Neutral
Formula: C7H12O
SMILES:   OCC=1CCCCC=1
InChI:   InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h4,8H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.67851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.15998  SlogP: 1.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123799  Sterimol/B1: 2.55665  Sterimol/B2: 3.29947  Sterimol/B3: 3.51893
  Sterimol/B4: 3.8973  Sterimol/L: 9.7109 
 
 Surface and Volume Properties
  Accessible surface: 303.144  Positive charged surface: 239.319  Negative charged surface: 63.8256  Volume: 127.375
  Hydrophobic surface: 228.549  Hydrophilic surface: 74.595
 
 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.