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ACROSORGANICS-ZINC01579823

 MMsINC code: MMs00009492
Type: Neutral
Formula: C11H22N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCN)C(O)=O
InChI:   InChI=1/C11H22N2O4/c1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=20.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -1.11407  SlogP: 1.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653692  Sterimol/B1: 3.26134  Sterimol/B2: 3.58513  Sterimol/B3: 4.67519
  Sterimol/B4: 5.75183  Sterimol/L: 14.5602 
 
 Surface and Volume Properties
  Accessible surface: 511.346  Positive charged surface: 374.078  Negative charged surface: 137.268  Volume: 243.5
  Hydrophobic surface: 270.259  Hydrophilic surface: 241.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.