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IBS-ZINC02222554

 MMsINC code: MMs01807498
Type: Ionized
Formula: C11H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NCC(C)C)CC(C)C
InChI:   InChI=1/C11H22N2O3/c1-7(2)5-9(10(14)15)13-11(16)12-6-8(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.02766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -2.15079  SlogP: 0.1062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111679  Sterimol/B1: 2.47402  Sterimol/B2: 2.52037  Sterimol/B3: 4.56716
  Sterimol/B4: 7.40755  Sterimol/L: 12.8666 
 
 Surface and Volume Properties
  Accessible surface: 472.191  Positive charged surface: 322.156  Negative charged surface: 150.035  Volume: 238.125
  Hydrophobic surface: 270.03  Hydrophilic surface: 202.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs01807497
IBS-ZINC02222554