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NIH-ZINC06576772

 MMsINC code: MMs02540960
Type: Neutral
Formula: C12H13NO4
SMILES:   O=C1N(CCC(O)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15)/t6-,7+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -0.41567  SlogP: 0.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116283  Sterimol/B1: 2.46761  Sterimol/B2: 3.74852  Sterimol/B3: 4.16314
  Sterimol/B4: 4.50998  Sterimol/L: 13.4634 
 
 Surface and Volume Properties
  Accessible surface: 426.544  Positive charged surface: 263.176  Negative charged surface: 163.368  Volume: 212.875
  Hydrophobic surface: 222.754  Hydrophilic surface: 203.79
 
 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


MMs02540961
NIH-ZINC06576772