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NIH-ZINC04301998

 MMsINC code: MMs02534053
Type: Ionized
Formula: C11H19N2O3-
SMILES:   O=C([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)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=8.54797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.55298  SlogP: -0.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108008  Sterimol/B1: 2.43498  Sterimol/B2: 3.35929  Sterimol/B3: 3.78089
  Sterimol/B4: 6.20629  Sterimol/L: 13.6174 
 
 Surface and Volume Properties
  Accessible surface: 455.338  Positive charged surface: 316.552  Negative charged surface: 138.786  Volume: 228.625
  Hydrophobic surface: 314.73  Hydrophilic surface: 140.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02534052
NIH-ZINC04301998