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PUBCHEM-ZINC06381042

 MMsINC code: MMs03695251
Type: Neutral
Formula: C24H30O3
SMILES:   O1C2=C(CCCCCC2CCC)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C24H30O3/c1-2-9-18-12-7-4-8-13-19-22(25)21(24(26)27-23(18)19)20(17-14-15-17)16-10-5-3-6-11-16/h3,5-6,10-11,17-18,20,25H,2,4,7-9,12-15H2,1H3/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -7.40352  SlogP: 6.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085618  Sterimol/B1: 3.27114  Sterimol/B2: 3.54906  Sterimol/B3: 4.04648
  Sterimol/B4: 8.14828  Sterimol/L: 15.6758 
 
 Surface and Volume Properties
  Accessible surface: 624.766  Positive charged surface: 432.227  Negative charged surface: 192.539  Volume: 375.875
  Hydrophobic surface: 523.077  Hydrophilic surface: 101.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.