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IBS-ZINC02418535

 MMsINC code: MMs01857639
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)C(NC(=O)NCCC(C)C)C
InChI:   InChI=1/C9H18N2O3/c1-6(2)4-5-10-9(14)11-7(3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.95772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.4868  SlogP: 0.8048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648008  Sterimol/B1: 2.14961  Sterimol/B2: 2.46786  Sterimol/B3: 4.4001
  Sterimol/B4: 4.55827  Sterimol/L: 15.1468 
 
 Surface and Volume Properties
  Accessible surface: 445.078  Positive charged surface: 312.637  Negative charged surface: 132.441  Volume: 203.125
  Hydrophobic surface: 229.122  Hydrophilic surface: 215.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01857640
IBS-ZINC02418535