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PUBCHEM-ZINC06403518

 MMsINC code: MMs03708114
Type: Neutral
Formula: C11H18O3
SMILES:   O=C1CC(CC(C)C1C(OCC)=O)C
InChI:   InChI=1/C11H18O3/c1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -2.39371  SlogP: 1.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642113  Sterimol/B1: 2.65388  Sterimol/B2: 3.19694  Sterimol/B3: 3.24201
  Sterimol/B4: 5.67055  Sterimol/L: 13.6082 
 
 Surface and Volume Properties
  Accessible surface: 420.405  Positive charged surface: 302.529  Negative charged surface: 117.876  Volume: 204.375
  Hydrophobic surface: 301.954  Hydrophilic surface: 118.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.