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NCID-ZINC04707574

 MMsINC code: MMs02395540
Type: Neutral
Formula: C26H35NO4
SMILES:   OC1CC2CCC3C(CCC(C(O)=O)(C)C3CC3Nc4c(cccc4)C3=O)C2(CC1)C
InChI:   InChI=1/C26H35NO4/c1-25-11-9-16(28)13-15(25)7-8-17-19(25)10-12-26(2,24(30)31)20(17)14-22-23(29)18-5-3-4-6-21(18)27-22/h3-6,15-17,19-20,22,27-28H,7-14H2,1-2H3,(H,30,31)/t15-,16+,17+,19-,20+,22+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.569 g/mol  logS: -6.22489  SlogP: 4.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137994  Sterimol/B1: 2.27265  Sterimol/B2: 4.95935  Sterimol/B3: 6.17039
  Sterimol/B4: 6.25439  Sterimol/L: 16.6868 
 
 Surface and Volume Properties
  Accessible surface: 641.718  Positive charged surface: 420.667  Negative charged surface: 221.052  Volume: 411.375
  Hydrophobic surface: 444.602  Hydrophilic surface: 197.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02395541
NCID-ZINC04707574