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NCID-ZINC01618095

 MMsINC code: MMs02267026
Type: Neutral
Formula: C24H28O3
SMILES:   O1C2=C(C=CC1(CC\C=C(/CCC=C(C)C)\C)C)C(Oc1c2cccc1)=O
InChI:   InChI=1/C24H28O3/c1-17(2)9-7-10-18(3)11-8-15-24(4)16-14-20-22(27-24)19-12-5-6-13-21(19)26-23(20)25/h5-6,9,11-14,16H,7-8,10,15H2,1-4H3/b18-11+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.485 g/mol  logS: -7.57035  SlogP: 6.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573817  Sterimol/B1: 2.35623  Sterimol/B2: 4.07235  Sterimol/B3: 5.27991
  Sterimol/B4: 6.7825  Sterimol/L: 19.2982 
 
 Surface and Volume Properties
  Accessible surface: 672.059  Positive charged surface: 421.946  Negative charged surface: 250.113  Volume: 381.125
  Hydrophobic surface: 566.006  Hydrophilic surface: 106.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.