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PUBCHEM-ZINC06030478

 MMsINC code: MMs03502984
Type: Neutral
Formula: C5H7NO3
SMILES:   O1C(C)C(=O)N(C)C1=O
InChI:   InChI=1/C5H7NO3/c1-3-4(7)6(2)5(8)9-3/h3H,1-2H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.115 g/mol  logS: -0.5973  SlogP: -0.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124029  Sterimol/B1: 2.48953  Sterimol/B2: 3.52749  Sterimol/B3: 3.55575
  Sterimol/B4: 4.17065  Sterimol/L: 9.04667 
 
 Surface and Volume Properties
  Accessible surface: 290.938  Positive charged surface: 192.566  Negative charged surface: 98.3725  Volume: 114.375
  Hydrophobic surface: 157.876  Hydrophilic surface: 133.062
 
 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.