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PUBCHEM-ZINC00391005

 MMsINC code: MMs02671842
Type: Neutral
Formula: C10H20O2
SMILES:   OC(C(C)C)(CC(=O)C(C)C)C
InChI:   InChI=1/C10H20O2/c1-7(2)9(11)6-10(5,12)8(3)4/h7-8,12H,6H2,1-5H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.07013  SlogP: 2.0086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145926  Sterimol/B1: 2.41431  Sterimol/B2: 3.00112  Sterimol/B3: 4.36231
  Sterimol/B4: 4.43602  Sterimol/L: 12.1334 
 
 Surface and Volume Properties
  Accessible surface: 390.51  Positive charged surface: 271.683  Negative charged surface: 118.827  Volume: 195.125
  Hydrophobic surface: 257.247  Hydrophilic surface: 133.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.