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SIAL-ZINC00392651

 MMsINC code: MMs03912116
Type: Neutral
Formula: C11H18O3
SMILES:   O=C1CC(C)C(C(OCC)=O)C(C1)C
InChI:   InChI=1/C11H18O3/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h7-8,10H,4-6H2,1-3H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.76041  SlogP: 1.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11652  Sterimol/B1: 3.2637  Sterimol/B2: 3.27536  Sterimol/B3: 4.06488
  Sterimol/B4: 4.10683  Sterimol/L: 12.7103 
 
 Surface and Volume Properties
  Accessible surface: 401.32  Positive charged surface: 278.188  Negative charged surface: 123.132  Volume: 203.125
  Hydrophobic surface: 282.169  Hydrophilic surface: 119.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.