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PUBCHEM-ZINC05554145

 MMsINC code: MMs03305457
Type: Neutral
Formula: C21H43NO
SMILES:   O=C(NCCCC)C(C(CCCC)(CCC)CCC)CCCC
InChI:   InChI=1/C21H43NO/c1-6-11-14-19(20(23)22-18-13-8-3)21(15-9-4,16-10-5)17-12-7-2/h19H,6-18H2,1-5H3,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=113.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.581 g/mol  logS: -7.91607  SlogP: 6.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315353  Sterimol/B1: 2.40547  Sterimol/B2: 5.80318  Sterimol/B3: 6.41784
  Sterimol/B4: 12.6185  Sterimol/L: 14.7279 
 
 Surface and Volume Properties
  Accessible surface: 688.091  Positive charged surface: 525.092  Negative charged surface: 162.999  Volume: 385.25
  Hydrophobic surface: 551.515  Hydrophilic surface: 136.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.