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PUBCHEM-ZINC02772383

 MMsINC code: MMs02921697
Type: Neutral
Formula: C13H21NO2
SMILES:   o1cccc1C(=O)N(C(CC)C)C(CC)C
InChI:   InChI=1/C13H21NO2/c1-5-10(3)14(11(4)6-2)13(15)12-8-7-9-16-12/h7-11H,5-6H2,1-4H3/t10-,11+

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Potential Energy
Epot(MMFF94)=86.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.88897  SlogP: 3.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280064  Sterimol/B1: 2.00839  Sterimol/B2: 3.65293  Sterimol/B3: 4.31412
  Sterimol/B4: 7.51569  Sterimol/L: 11.7527 
 
 Surface and Volume Properties
  Accessible surface: 430.69  Positive charged surface: 267.961  Negative charged surface: 162.729  Volume: 238.625
  Hydrophobic surface: 333.268  Hydrophilic surface: 97.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.