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NCID-ZINC01670892

 MMsINC code: MMs02306897
Type: Neutral
Formula: C12H23NO3
SMILES:   OC(=O)CC(CCCCCC)(CC(=O)N)C
InChI:   InChI=1/C12H23NO3/c1-3-4-5-6-7-12(2,8-10(13)14)9-11(15)16/h3-9H2,1-2H3,(H2,13,14)(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -3.43709  SlogP: 2.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878273  Sterimol/B1: 2.84021  Sterimol/B2: 3.21377  Sterimol/B3: 3.98191
  Sterimol/B4: 5.40007  Sterimol/L: 15.6694 
 
 Surface and Volume Properties
  Accessible surface: 475.688  Positive charged surface: 345.145  Negative charged surface: 130.543  Volume: 238.5
  Hydrophobic surface: 266.966  Hydrophilic surface: 208.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02306898
NCID-ZINC01670892