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ENAMINE-ZINC04564329

 MMsINC code: MMs01548023
Type: Neutral
Formula: C12H16N2O3
SMILES:   O(C(=O)c1n(ccc1)C)C(C(=O)NC1CC1)C
InChI:   InChI=1/C12H16N2O3/c1-8(11(15)13-9-5-6-9)17-12(16)10-4-3-7-14(10)2/h3-4,7-9H,5-6H2,1-2H3,(H,13,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.30892  SlogP: 1.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641567  Sterimol/B1: 2.24298  Sterimol/B2: 2.31155  Sterimol/B3: 4.65988
  Sterimol/B4: 5.60106  Sterimol/L: 15.0981 
 
 Surface and Volume Properties
  Accessible surface: 482.256  Positive charged surface: 306.068  Negative charged surface: 176.187  Volume: 236.125
  Hydrophobic surface: 319.897  Hydrophilic surface: 162.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.