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NIH-ZINC04302235

 MMsINC code: MMs02534073
Type: Ionized
Formula: C10H17N2O3-
SMILES:   O=C([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)/p-1/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=9.14752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.65897  SlogP: -0.3874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104807  Sterimol/B1: 2.29506  Sterimol/B2: 3.11637  Sterimol/B3: 3.72322
  Sterimol/B4: 6.72211  Sterimol/L: 13.57 
 
 Surface and Volume Properties
  Accessible surface: 448.973  Positive charged surface: 287.063  Negative charged surface: 161.91  Volume: 213.625
  Hydrophobic surface: 242.969  Hydrophilic surface: 206.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02534072
NIH-ZINC04302235