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PUBCHEM-ZINC06067008

 MMsINC code: MMs03519920
Type: Neutral
Formula: C19H37NO2
SMILES:   OC1CCC(N(C)C1C)CCCCCCCCCCC(=O)C
InChI:   InChI=1/C19H37NO2/c1-16(21)12-10-8-6-4-5-7-9-11-13-18-14-15-19(22)17(2)20(18)3/h17-19,22H,4-15H2,1-3H3/t17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.51 g/mol  logS: -4.08274  SlogP: 4.32  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022633  Sterimol/B1: 1.969  Sterimol/B2: 4.06548  Sterimol/B3: 4.71711
  Sterimol/B4: 4.78561  Sterimol/L: 22.9433 
 
 Surface and Volume Properties
  Accessible surface: 669.946  Positive charged surface: 536.752  Negative charged surface: 133.195  Volume: 355.375
  Hydrophobic surface: 568.44  Hydrophilic surface: 101.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03519921
PUBCHEM-ZINC06067008