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NCID-ZINC06018601

 MMsINC code: MMs02517594
Type: Neutral
Formula: C24H32O4
SMILES:   Oc1cc(ccc1O)\C=C\C(OC\C=C\1/CCC2(C)C(CCC2C)(C)C/1C)=O
InChI:   InChI=1/C24H32O4/c1-16-9-12-24(4)17(2)19(10-13-23(16,24)3)11-14-28-22(27)8-6-18-5-7-20(25)21(26)15-18/h5-8,11,15-17,25-26H,9-10,12-14H2,1-4H3/b8-6+,19-11-/t16-,17-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -7.65368  SlogP: 5.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472414  Sterimol/B1: 3.26619  Sterimol/B2: 3.65643  Sterimol/B3: 4.44529
  Sterimol/B4: 5.13474  Sterimol/L: 21.1014 
 
 Surface and Volume Properties
  Accessible surface: 674.877  Positive charged surface: 424.275  Negative charged surface: 250.602  Volume: 389.625
  Hydrophobic surface: 461.844  Hydrophilic surface: 213.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.