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NIH-ZINC04301998

 MMsINC code: MMs02534052
Type: Neutral
Formula: C11H20N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCC1)C(CC)C
InChI:   InChI=1/C11H20N2O3/c1-3-8(2)9(10(14)15)12-11(16)13-6-4-5-7-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=17.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -1.29253  SlogP: 1.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880141  Sterimol/B1: 2.37364  Sterimol/B2: 2.4211  Sterimol/B3: 4.1677
  Sterimol/B4: 5.36594  Sterimol/L: 14.1845 
 
 Surface and Volume Properties
  Accessible surface: 460.298  Positive charged surface: 339.639  Negative charged surface: 120.659  Volume: 228.375
  Hydrophobic surface: 316.827  Hydrophilic surface: 143.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02534053
NIH-ZINC04301998