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PEAKDALE-ZINC01739641

 MMsINC code: MMs02614651
Type: Neutral
Formula: C12H21NO4
SMILES:   OC(=O)CC1(CCCC1)CC(=O)NCCCO
InChI:   InChI=1/C12H21NO4/c14-7-3-6-13-10(15)8-12(9-11(16)17)4-1-2-5-12/h14H,1-9H2,(H,13,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=33.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.68263  SlogP: 0.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922553  Sterimol/B1: 2.47466  Sterimol/B2: 2.97468  Sterimol/B3: 4.32743
  Sterimol/B4: 7.42069  Sterimol/L: 14.7653 
 
 Surface and Volume Properties
  Accessible surface: 480.726  Positive charged surface: 367.503  Negative charged surface: 113.224  Volume: 237.5
  Hydrophobic surface: 315.754  Hydrophilic surface: 164.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02614652
PEAKDALE-ZINC01739641