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MAYBRIDGE-ZINC00190154

 MMsINC code: MMs02147432
Type: Neutral
Formula: C12H19NO3
SMILES:   OC(=O)C12CC(NC(=O)C)(CCC1)CCC2
InChI:   InChI=1/C12H19NO3/c1-9(14)13-12-6-2-4-11(8-12,10(15)16)5-3-7-12/h2-8H2,1H3,(H,13,14)(H,15,16)/t11-,12+

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Potential Energy
Epot(MMFF94)=43.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.10742  SlogP: 1.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237277  Sterimol/B1: 3.67781  Sterimol/B2: 3.88521  Sterimol/B3: 4.04685
  Sterimol/B4: 4.55736  Sterimol/L: 12.8521 
 
 Surface and Volume Properties
  Accessible surface: 414.586  Positive charged surface: 297.09  Negative charged surface: 117.496  Volume: 217
  Hydrophobic surface: 297.49  Hydrophilic surface: 117.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02147433
MAYBRIDGE-ZINC00190154