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PUBCHEM-ZINC06293084

 MMsINC code: MMs03660560
Type: Neutral
Formula: C9H13NO4
SMILES:   O=C1N(CCCCC(O)=O)C(=O)CC1
InChI:   InChI=1/C9H13NO4/c11-7-4-5-8(12)10(7)6-2-1-3-9(13)14/h1-6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=-15.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -0.23841  SlogP: 0.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754668  Sterimol/B1: 2.49963  Sterimol/B2: 3.22632  Sterimol/B3: 3.51697
  Sterimol/B4: 4.76816  Sterimol/L: 13.7605 
 
 Surface and Volume Properties
  Accessible surface: 405.444  Positive charged surface: 262.602  Negative charged surface: 142.842  Volume: 182.75
  Hydrophobic surface: 225.927  Hydrophilic surface: 179.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03660561
PUBCHEM-ZINC06293084