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NIH-ZINC04302235

 MMsINC code: MMs02534072
Type: Neutral
Formula: C10H18N2O3
SMILES:   OC(=O)C(NC(=O)NC1CC1)C(CC)C
InChI:   InChI=1/C10H18N2O3/c1-3-6(2)8(9(13)14)12-10(15)11-7-4-5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -1.39852  SlogP: 0.9473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0829817  Sterimol/B1: 2.42642  Sterimol/B2: 2.72293  Sterimol/B3: 3.95219
  Sterimol/B4: 5.60017  Sterimol/L: 14.1707 
 
 Surface and Volume Properties
  Accessible surface: 450.078  Positive charged surface: 304.244  Negative charged surface: 145.834  Volume: 213.625
  Hydrophobic surface: 235.868  Hydrophilic surface: 214.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02534073
NIH-ZINC04302235