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PUBCHEM-ZINC03650547

 MMsINC code: MMs03033892
Type: Neutral
Formula: C12H18N2O4
SMILES:   OC1=CN(CCCCC(N)C(O)=O)C(=CC1=O)C
InChI:   InChI=1/C12H18N2O4/c1-8-6-10(15)11(16)7-14(8)5-3-2-4-9(13)12(17)18/h6-7,9,16H,2-5,13H2,1H3,(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=51.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -0.78651  SlogP: 0.7565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746326  Sterimol/B1: 2.3024  Sterimol/B2: 2.78133  Sterimol/B3: 3.82824
  Sterimol/B4: 6.75038  Sterimol/L: 14.9927 
 
 Surface and Volume Properties
  Accessible surface: 485.524  Positive charged surface: 312.185  Negative charged surface: 173.339  Volume: 241.625
  Hydrophobic surface: 245.481  Hydrophilic surface: 240.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03033893
PUBCHEM-ZINC03650547