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PUBCHEM-ZINC02510023

 MMsINC code: MMs02890925
Type: Neutral
Formula: C7H9NO3
SMILES:   O=C1N(C(=O)CC)C(=O)CC1
InChI:   InChI=1/C7H9NO3/c1-2-5(9)8-6(10)3-4-7(8)11/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.83368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.55355  SlogP: 0.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538938  Sterimol/B1: 2.38203  Sterimol/B2: 2.384  Sterimol/B3: 3.8055
  Sterimol/B4: 4.06723  Sterimol/L: 10.3293 
 
 Surface and Volume Properties
  Accessible surface: 323.303  Positive charged surface: 205.029  Negative charged surface: 118.274  Volume: 140
  Hydrophobic surface: 192.723  Hydrophilic surface: 130.58
 
 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.