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PUBCHEM-ZINC02166427

 MMsINC code: MMs02878990
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)C(CC(OCC)=O)C)CC
InChI:   InChI=1/C9H16O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h7H,4-6H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.02691  SlogP: 1.1388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366984  Sterimol/B1: 2.77958  Sterimol/B2: 2.97182  Sterimol/B3: 3.02294
  Sterimol/B4: 4.22042  Sterimol/L: 15.7435 
 
 Surface and Volume Properties
  Accessible surface: 435.188  Positive charged surface: 316.494  Negative charged surface: 118.693  Volume: 190.5
  Hydrophobic surface: 305.43  Hydrophilic surface: 129.758
 
 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.