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NCID-ZINC04353401

 MMsINC code: MMs02383772
Type: Tautomer
Formula: C6H10O3
SMILES:   O(C/C(/O)=C\C(=O)C)C
InChI:   InChI=1/C6H10O3/c1-5(7)3-6(8)4-9-2/h3,8H,4H2,1-2H3/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.25179  SlogP: 0.6637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0714678  Sterimol/B1: 2.57148  Sterimol/B2: 2.66919  Sterimol/B3: 2.90768
  Sterimol/B4: 4.97721  Sterimol/L: 10.511 
 
 Surface and Volume Properties
  Accessible surface: 327.09  Positive charged surface: 225.717  Negative charged surface: 101.373  Volume: 127.75
  Hydrophobic surface: 237.312  Hydrophilic surface: 89.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02383768
NCID-ZINC04353401