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PUBCHEM-ZINC05831606

 MMsINC code: MMs03405886
Type: Neutral
Formula: C28H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4C\C(=C\c5ccccc5)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H34O3/c1-18(29)31-22-11-13-27(2)21(17-22)9-10-23-24(27)12-14-28(3)25(23)16-20(26(28)30)15-19-7-5-4-6-8-19/h4-9,15,22-25H,10-14,16-17H2,1-3H3/b20-15+/t22-,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)=145.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.577 g/mol  logS: -6.21053  SlogP: 6.1435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638505  Sterimol/B1: 3.15318  Sterimol/B2: 3.80274  Sterimol/B3: 4.55625
  Sterimol/B4: 7.84918  Sterimol/L: 19.9445 
 
 Surface and Volume Properties
  Accessible surface: 679.937  Positive charged surface: 428.056  Negative charged surface: 251.881  Volume: 428.375
  Hydrophobic surface: 566.053  Hydrophilic surface: 113.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.