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NCID-ZINC01577392

 MMsINC code: MMs02235635
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CC(CC(C1)C)C(C)C
InChI:   InChI=1/C10H18O/c1-7(2)9-4-8(3)5-10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.81421  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117381  Sterimol/B1: 2.55199  Sterimol/B2: 2.9299  Sterimol/B3: 2.96396
  Sterimol/B4: 6.11729  Sterimol/L: 10.8602 
 
 Surface and Volume Properties
  Accessible surface: 362.145  Positive charged surface: 257.162  Negative charged surface: 104.984  Volume: 176.375
  Hydrophobic surface: 260.705  Hydrophilic surface: 101.44
 
 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.