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PUBCHEM-ZINC03870509

 MMsINC code: MMs03079661
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C1(N)CC(CCC1)C(O)=O
InChI:   InChI=1/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.01402  SlogP: 0.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191466  Sterimol/B1: 2.42093  Sterimol/B2: 3.00719  Sterimol/B3: 3.7739
  Sterimol/B4: 5.76852  Sterimol/L: 11.4746 
 
 Surface and Volume Properties
  Accessible surface: 355.589  Positive charged surface: 234.124  Negative charged surface: 121.465  Volume: 165
  Hydrophobic surface: 141.734  Hydrophilic surface: 213.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03079662
PUBCHEM-ZINC03870509