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OAKWOOD-ZINC04254092

 MMsINC code: MMs02550109
Type: Neutral
Formula: C11H18O3
SMILES:   O(C(=O)C(C(=O)C)C1CCCCC1)C
InChI:   InChI=1/C11H18O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -2.89517  SlogP: 1.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098445  Sterimol/B1: 2.20844  Sterimol/B2: 2.78637  Sterimol/B3: 3.2954
  Sterimol/B4: 7.41271  Sterimol/L: 12.353 
 
 Surface and Volume Properties
  Accessible surface: 407.681  Positive charged surface: 309.661  Negative charged surface: 98.02  Volume: 203
  Hydrophobic surface: 351.485  Hydrophilic surface: 56.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.