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PUBCHEM-ZINC01850257

 MMsINC code: MMs02825470
Type: Neutral
Formula: C9H16O3
SMILES:   O(C(=O)C(O)C)CC\C=C\CC
InChI:   InChI=1/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.6606  SlogP: 1.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470436  Sterimol/B1: 2.49112  Sterimol/B2: 2.79253  Sterimol/B3: 3.39291
  Sterimol/B4: 4.34696  Sterimol/L: 14.5581 
 
 Surface and Volume Properties
  Accessible surface: 425.808  Positive charged surface: 298.645  Negative charged surface: 127.164  Volume: 183.25
  Hydrophobic surface: 280.266  Hydrophilic surface: 145.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.