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PUBCHEM-ZINC05375013

 MMsINC code: MMs03250297
Type: Neutral
Formula: C20H33NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C20H33NO3/c22-19(17-14-10-11-15-18(17)20(23)24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,16-18H,1-9,12-15H2,(H,21,22)(H,23,24)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.488 g/mol  logS: -4.25287  SlogP: 4.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134302  Sterimol/B1: 4.32261  Sterimol/B2: 4.44218  Sterimol/B3: 5.06644
  Sterimol/B4: 5.63741  Sterimol/L: 16.3934 
 
 Surface and Volume Properties
  Accessible surface: 594.2  Positive charged surface: 432.479  Negative charged surface: 161.721  Volume: 350.125
  Hydrophobic surface: 468.132  Hydrophilic surface: 126.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03250298
PUBCHEM-ZINC05375013