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PUBCHEM-ZINC05817459

 MMsINC code: MMs03396676
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C(NC(=O)NC1CC1)C(C)C
InChI:   InChI=1/C9H16N2O3/c1-5(2)7(8(12)13)11-9(14)10-6-3-4-6/h5-7H,3-4H2,1-2H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.8833  SlogP: 0.5572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648592  Sterimol/B1: 2.82618  Sterimol/B2: 3.19019  Sterimol/B3: 3.28373
  Sterimol/B4: 5.42585  Sterimol/L: 12.2602 
 
 Surface and Volume Properties
  Accessible surface: 418.399  Positive charged surface: 287.179  Negative charged surface: 131.22  Volume: 195.25
  Hydrophobic surface: 205.241  Hydrophilic surface: 213.158
 
 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


MMs03396677
PUBCHEM-ZINC05817459