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ANALYTICONDISCOVERY-ZINC04270680

 MMsINC code: MMs00035040
Type: Neutral
Formula: C9H16N2O4
SMILES:   O(C(=O)C1N(CCNC1)C(=O)COC)C
InChI:   InChI=1/C9H16N2O4/c1-14-6-8(12)11-4-3-10-5-7(11)9(13)15-2/h7,10H,3-6H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: -0.12371  SlogP: -1.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936298  Sterimol/B1: 2.91449  Sterimol/B2: 3.3295  Sterimol/B3: 3.70816
  Sterimol/B4: 6.83874  Sterimol/L: 11.2563 
 
 Surface and Volume Properties
  Accessible surface: 425.302  Positive charged surface: 370.295  Negative charged surface: 55.0066  Volume: 202.75
  Hydrophobic surface: 338.612  Hydrophilic surface: 86.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.