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ACROSORGANICS-ZINC02242724

 MMsINC code: MMs00013266
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)C(NC(=O)C)CCCCN)C
InChI:   InChI=1/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.47531  SlogP: -0.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827366  Sterimol/B1: 1.969  Sterimol/B2: 2.85206  Sterimol/B3: 3.53614
  Sterimol/B4: 8.42323  Sterimol/L: 13.5018 
 
 Surface and Volume Properties
  Accessible surface: 448.853  Positive charged surface: 358.08  Negative charged surface: 90.7731  Volume: 205.25
  Hydrophobic surface: 312.443  Hydrophilic surface: 136.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00013267
ACROSORGANICS-ZINC02242724