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PUBCHEM-ZINC00461599

 MMsINC code: MMs02687312
Type: Neutral
Formula: C13H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC1CCCC1
InChI:   InChI=1/C13H21NO3/c15-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=24.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.81065  SlogP: 1.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151392  Sterimol/B1: 2.30146  Sterimol/B2: 4.19988  Sterimol/B3: 4.63248
  Sterimol/B4: 5.31605  Sterimol/L: 12.3024 
 
 Surface and Volume Properties
  Accessible surface: 457.636  Positive charged surface: 342.218  Negative charged surface: 115.418  Volume: 238.625
  Hydrophobic surface: 357.192  Hydrophilic surface: 100.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02687313
PUBCHEM-ZINC00461599