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PUBCHEM-ZINC05767401

 MMsINC code: MMs03380180
Type: Neutral
Formula: C28H34O2
SMILES:   Oc1c(cc(cc1-c1cc(ccc1O)CC=C)CC=C)C1C=C(CCC1C(C)C)C
InChI:   InChI=1/C28H34O2/c1-6-8-20-11-13-27(29)24(15-20)26-17-21(9-7-2)16-25(28(26)30)23-14-19(5)10-12-22(23)18(3)4/h6-7,11,13-18,22-23,29-30H,1-2,8-10,12H2,3-5H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.578 g/mol  logS: -9.6967  SlogP: 7.31764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196731  Sterimol/B1: 2.26073  Sterimol/B2: 5.80873  Sterimol/B3: 7.34711
  Sterimol/B4: 7.51647  Sterimol/L: 16.9596 
 
 Surface and Volume Properties
  Accessible surface: 733.187  Positive charged surface: 490.144  Negative charged surface: 241.668  Volume: 437.5
  Hydrophobic surface: 543.844  Hydrophilic surface: 189.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.