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PUBCHEM-ZINC05735903

 MMsINC code: MMs03365804
Type: Neutral
Formula: C26H34O2
SMILES:   O(C1CCCC1)c1cc2CCC3C4CC(C#C)C(O)C4(CC(C3c2cc1)C)C
InChI:   InChI=1/C26H34O2/c1-4-17-14-23-22-11-9-18-13-20(28-19-7-5-6-8-19)10-12-21(18)24(22)16(2)15-26(23,3)25(17)27/h1,10,12-13,16-17,19,22-25,27H,5-9,11,14-15H2,2-3H3/t16-,17+,22-,23+,24+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.556 g/mol  logS: -6.57522  SlogP: 5.33028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973646  Sterimol/B1: 2.44796  Sterimol/B2: 2.73493  Sterimol/B3: 6.47608
  Sterimol/B4: 7.19869  Sterimol/L: 17.6468 
 
 Surface and Volume Properties
  Accessible surface: 639.513  Positive charged surface: 451.413  Negative charged surface: 188.1  Volume: 396.375
  Hydrophobic surface: 559.429  Hydrophilic surface: 80.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.