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PUBCHEM-ZINC02556606

 MMsINC code: MMs02900493
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)C(NC(=O)CN)CC(C)C)C
InChI:   InChI=1/C9H18N2O3/c1-6(2)4-7(9(13)14-3)11-8(12)5-10/h6-7H,4-5,10H2,1-3H3,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.42206  SlogP: -0.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159987  Sterimol/B1: 2.52815  Sterimol/B2: 2.5643  Sterimol/B3: 4.20252
  Sterimol/B4: 8.28004  Sterimol/L: 11.7962 
 
 Surface and Volume Properties
  Accessible surface: 441.046  Positive charged surface: 337.731  Negative charged surface: 103.315  Volume: 205.625
  Hydrophobic surface: 268.6  Hydrophilic surface: 172.446
 
 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


MMs02900494
PUBCHEM-ZINC02556606