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PUBCHEM-ZINC05766243

 MMsINC code: MMs03379492
Type: Neutral
Formula: C22H31NO3
SMILES:   OC(=O)CNC(=O)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
InChI:   InChI=1/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/b9-6-,12-11+,16-8+,17-14-

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Potential Energy
Epot(MMFF94)=108.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -7.77  SlogP: 4.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122124  Sterimol/B1: 3.29265  Sterimol/B2: 3.30764  Sterimol/B3: 5.83454
  Sterimol/B4: 7.35895  Sterimol/L: 17.8446 
 
 Surface and Volume Properties
  Accessible surface: 671.65  Positive charged surface: 456.706  Negative charged surface: 214.944  Volume: 376.375
  Hydrophobic surface: 489.038  Hydrophilic surface: 182.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03379493
PUBCHEM-ZINC05766243