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NCID-ZINC01693962

 MMsINC code: MMs02325319
Type: Neutral
Formula: C8H16O
SMILES:   O=C(C(CCCC)C)C
InChI:   InChI=1/C8H16O/c1-4-5-6-7(2)8(3)9/h7H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.88581  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960146  Sterimol/B1: 2.56873  Sterimol/B2: 3.18222  Sterimol/B3: 3.51961
  Sterimol/B4: 3.56692  Sterimol/L: 12.2092 
 
 Surface and Volume Properties
  Accessible surface: 354.056  Positive charged surface: 250.302  Negative charged surface: 103.754  Volume: 155.625
  Hydrophobic surface: 279.196  Hydrophilic surface: 74.86
 
 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.