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PUBCHEM-ZINC02855050

 MMsINC code: MMs02940573
Type: Neutral
Formula: C12H13NO4
SMILES:   O=C1N(CC(O)=O)C(=O)C2C3CC(C=C3)C12C
InChI:   InChI=1/C12H13NO4/c1-12-7-3-2-6(4-7)9(12)10(16)13(11(12)17)5-8(14)15/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)/t6-,7+,9+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=48.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -0.73552  SlogP: 0.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247341  Sterimol/B1: 2.25598  Sterimol/B2: 3.36282  Sterimol/B3: 4.41425
  Sterimol/B4: 6.06108  Sterimol/L: 11.1726 
 
 Surface and Volume Properties
  Accessible surface: 392.835  Positive charged surface: 258.188  Negative charged surface: 134.647  Volume: 209
  Hydrophobic surface: 208.477  Hydrophilic surface: 184.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02940574
PUBCHEM-ZINC02855050