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NCID-ZINC01694317

 MMsINC code: MMs02325543
Type: Neutral
Formula: C9H14O4
SMILES:   O1C(CCC1=O)(C(OCCC)=O)C
InChI:   InChI=1/C9H14O4/c1-3-6-12-8(11)9(2)5-4-7(10)13-9/h3-6H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.4956  SlogP: 1.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11183  Sterimol/B1: 3.42519  Sterimol/B2: 3.49737  Sterimol/B3: 4.01838
  Sterimol/B4: 4.229  Sterimol/L: 12.7897 
 
 Surface and Volume Properties
  Accessible surface: 405.26  Positive charged surface: 266.385  Negative charged surface: 138.875  Volume: 179
  Hydrophobic surface: 272.464  Hydrophilic surface: 132.796
 
 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.