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ANALYTICONDISCOVERY-ZINC04236108

 MMsINC code: MMs00031881
Type: Neutral
Formula: C12H21NO4
SMILES:   O1C2C(OCC2O)C(NC(=O)C(CC)CC)C1
InChI:   InChI=1/C12H21NO4/c1-3-7(4-2)12(15)13-8-5-16-11-9(14)6-17-10(8)11/h7-11,14H,3-6H2,1-2H3,(H,13,15)/t8-,9+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=74.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.58487  SlogP: 0.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723846  Sterimol/B1: 2.78384  Sterimol/B2: 2.79058  Sterimol/B3: 3.57899
  Sterimol/B4: 5.5236  Sterimol/L: 15.0428 
 
 Surface and Volume Properties
  Accessible surface: 472.885  Positive charged surface: 362.741  Negative charged surface: 110.145  Volume: 237
  Hydrophobic surface: 324.696  Hydrophilic surface: 148.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.