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PUBCHEM-ZINC05820830

 MMsINC code: MMs03399851
Type: Neutral
Formula: C9H18O
SMILES:   O=CCC(CCCCC)C
InChI:   InChI=1/C9H18O/c1-3-4-5-6-9(2)7-8-10/h8-9H,3-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.85558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.92354  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708167  Sterimol/B1: 2.85559  Sterimol/B2: 3.06195  Sterimol/B3: 3.18699
  Sterimol/B4: 3.70839  Sterimol/L: 13.7414 
 
 Surface and Volume Properties
  Accessible surface: 384.403  Positive charged surface: 284.179  Negative charged surface: 100.224  Volume: 172.25
  Hydrophobic surface: 286.538  Hydrophilic surface: 97.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.