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NCID-ZINC04972824

MMsINC code: MMs02421593

Type: Tautomer
Formula: C28H46O2
SMILES:   O=C/1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(C\C\1=C/O)C)C
InChI:   InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-15-26(30)20(17-29)16-28(21,5)25(22)13-14-27(23,24)4/h17-19,21-25,29H,6-16H2,1-5H3/b20-17-/t19-,21+,22-,23-,24+,25-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=194.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -10.9558  SlogP: 7.7286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489489  Sterimol/B1: 3.75279  Sterimol/B2: 3.86679  Sterimol/B3: 4.30426
  Sterimol/B4: 5.24181  Sterimol/L: 21.0655 
 
 Surface and Volume Properties
  Accessible surface: 694.196  Positive charged surface: 506.07  Negative charged surface: 188.126  Volume: 448.75
  Hydrophobic surface: 530.678  Hydrophilic surface: 163.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Parent related molecule:


MMs02421590
NCID-ZINC04972824