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AURORAFEINCHEMIE-ZINC00536891

 MMsINC code: MMs00447408
Type: Neutral
Formula: C12H22N2O3
SMILES:   O(C(=O)C(NC(=O)N1CCCC1)C(CC)C)C
InChI:   InChI=1/C12H22N2O3/c1-4-9(2)10(11(15)17-3)13-12(16)14-7-5-6-8-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=30.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.70486  SlogP: 1.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156668  Sterimol/B1: 2.34747  Sterimol/B2: 2.72403  Sterimol/B3: 5.12324
  Sterimol/B4: 7.59131  Sterimol/L: 13.7803 
 
 Surface and Volume Properties
  Accessible surface: 479.018  Positive charged surface: 380.676  Negative charged surface: 98.3422  Volume: 245.625
  Hydrophobic surface: 392.775  Hydrophilic surface: 86.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.