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OAKWOOD-ZINC02524697

 MMsINC code: MMs02544272
Type: Neutral
Formula: C6H9NO3
SMILES:   O(C(=O)CCCN=C=O)C
InChI:   InChI=1/C6H9NO3/c1-10-6(9)3-2-4-7-5-8/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.01681  SlogP: 0.2754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540348  Sterimol/B1: 2.53522  Sterimol/B2: 2.7237  Sterimol/B3: 3.01801
  Sterimol/B4: 3.26437  Sterimol/L: 13.1168 
 
 Surface and Volume Properties
  Accessible surface: 350.799  Positive charged surface: 253.898  Negative charged surface: 96.9009  Volume: 137
  Hydrophobic surface: 204.589  Hydrophilic surface: 146.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.