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ANALYTICONDISCOVERY-ZINC04236103

 MMsINC code: MMs00031876
Type: Neutral
Formula: C12H21NO4
SMILES:   O1C2C(OCC2O)C(NC(=O)CC(C)(C)C)C1
InChI:   InChI=1/C12H21NO4/c1-12(2,3)4-9(15)13-7-5-16-11-8(14)6-17-10(7)11/h7-8,10-11,14H,4-6H2,1-3H3,(H,13,15)/t7-,8+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=90.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.89832  SlogP: 0.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830029  Sterimol/B1: 2.23466  Sterimol/B2: 2.36576  Sterimol/B3: 4.00442
  Sterimol/B4: 4.96059  Sterimol/L: 15.157 
 
 Surface and Volume Properties
  Accessible surface: 472.465  Positive charged surface: 367.004  Negative charged surface: 105.461  Volume: 237.625
  Hydrophobic surface: 313.345  Hydrophilic surface: 159.12
 
 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.