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NCID-ZINC04769155

 MMsINC code: MMs02401884
Type: Neutral
Formula: C9H16O
SMILES:   O=C(C)C1CCC(C)C1C
InChI:   InChI=1/C9H16O/c1-6-4-5-9(7(6)2)8(3)10/h6-7,9H,4-5H2,1-3H3/t6-,7-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174378  Sterimol/B1: 3.21638  Sterimol/B2: 3.36325  Sterimol/B3: 3.97763
  Sterimol/B4: 4.04282  Sterimol/L: 10.5854 
 
 Surface and Volume Properties
  Accessible surface: 347.352  Positive charged surface: 246.143  Negative charged surface: 101.209  Volume: 159.5
  Hydrophobic surface: 278.667  Hydrophilic surface: 68.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.