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PUBCHEM-ZINC06030800

 MMsINC code: MMs03503309
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CCCC(C)C1C
InChI:   InChI=1/C8H14O/c1-6-4-3-5-8(9)7(6)2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.47032  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317697  Sterimol/B1: 3.07758  Sterimol/B2: 3.15796  Sterimol/B3: 3.28679
  Sterimol/B4: 4.83439  Sterimol/L: 8.85313 
 
 Surface and Volume Properties
  Accessible surface: 312.025  Positive charged surface: 213.48  Negative charged surface: 98.5453  Volume: 142.75
  Hydrophobic surface: 232.871  Hydrophilic surface: 79.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.