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PUBCHEM-ZINC02387273

 MMsINC code: MMs02886673
Type: Neutral
Formula: C7H11NO3
SMILES:   O(C(=O)CCCN=C=O)CC
InChI:   InChI=1/C7H11NO3/c1-2-11-7(10)4-3-5-8-6-9/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.89688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.3104  SlogP: 0.6655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453172  Sterimol/B1: 2.52773  Sterimol/B2: 2.72394  Sterimol/B3: 3.03126
  Sterimol/B4: 3.49559  Sterimol/L: 14.39 
 
 Surface and Volume Properties
  Accessible surface: 381.809  Positive charged surface: 265.316  Negative charged surface: 116.493  Volume: 155.75
  Hydrophobic surface: 219.077  Hydrophilic surface: 162.732
 
 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.