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NCID-ZINC01559132

 MMsINC code: MMs02221975
Type: Neutral
Formula: C6H10O3
SMILES:   O(C(=O)\C=C\CCO)C
InChI:   InChI=1/C6H10O3/c1-9-6(8)4-2-3-5-7/h2,4,7H,3,5H2,1H3/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.18391  SlogP: 0.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049172  Sterimol/B1: 2.57747  Sterimol/B2: 2.93169  Sterimol/B3: 3.09781
  Sterimol/B4: 3.2676  Sterimol/L: 12.6051 
 
 Surface and Volume Properties
  Accessible surface: 335.432  Positive charged surface: 248.735  Negative charged surface: 86.6969  Volume: 130.75
  Hydrophobic surface: 224.389  Hydrophilic surface: 111.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.