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CHEMBLOCK-ZINC02126785

 MMsINC code: MMs00529554
Type: Neutral
Formula: C24H30O3
SMILES:   O1c2cc(OC\C=C(/CC\C=C(\CCC=C(C)C)/C)\C)ccc2C=CC1=O
InChI:   InChI=1/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9-,20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -7.68613  SlogP: 6.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036596  Sterimol/B1: 2.34549  Sterimol/B2: 3.59591  Sterimol/B3: 4.40052
  Sterimol/B4: 9.65281  Sterimol/L: 18.8342 
 
 Surface and Volume Properties
  Accessible surface: 718.596  Positive charged surface: 447.775  Negative charged surface: 270.822  Volume: 394.125
  Hydrophobic surface: 607.22  Hydrophilic surface: 111.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00529555
CHEMBLOCK-ZINC02126785