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PUBCHEM-ZINC05714712

 MMsINC code: MMs03356378
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CCCCC1C)C(CC)C
InChI:   InChI=1/C12H23NO/c1-4-9(2)12(14)13-11-8-6-5-7-10(11)3/h9-11H,4-8H2,1-3H3,(H,13,14)/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.36214  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149301  Sterimol/B1: 2.96751  Sterimol/B2: 3.83053  Sterimol/B3: 4.28151
  Sterimol/B4: 4.60832  Sterimol/L: 12.7381 
 
 Surface and Volume Properties
  Accessible surface: 429.583  Positive charged surface: 319.553  Negative charged surface: 110.03  Volume: 224.375
  Hydrophobic surface: 348.288  Hydrophilic surface: 81.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.