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ENAMINE-ZINC02644001

MMsINC code: MMs01270791

Type: Neutral
Formula: C11H16N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C11H16N2O4/c1-7-4-2-3-5-11(7)9(16)13(6-8(14)15)10(17)12-11/h7H,2-6H2,1H3,(H,12,17)(H,14,15)/t7-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=13.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.70324  SlogP: 0.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216654  Sterimol/B1: 2.0831  Sterimol/B2: 2.82517  Sterimol/B3: 4.32115
  Sterimol/B4: 6.66284  Sterimol/L: 11.8158 
 
 Surface and Volume Properties
  Accessible surface: 414.693  Positive charged surface: 278.209  Negative charged surface: 136.484  Volume: 215.5
  Hydrophobic surface: 224.943  Hydrophilic surface: 189.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01270792
ENAMINE-ZINC02644001