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PUBCHEM-ZINC06379867

 MMsINC code: MMs03693229
Type: Neutral
Formula: C25H32O3
SMILES:   O1C2=C(CCCCCC2CCCC)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H32O3/c1-2-3-10-19-13-8-5-9-14-20-23(26)22(25(27)28-24(19)20)21(18-15-16-18)17-11-6-4-7-12-17/h4,6-7,11-12,18-19,21,26H,2-3,5,8-10,13-16H2,1H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -7.91874  SlogP: 6.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168713  Sterimol/B1: 2.35602  Sterimol/B2: 4.64261  Sterimol/B3: 5.67573
  Sterimol/B4: 8.23942  Sterimol/L: 16.3739 
 
 Surface and Volume Properties
  Accessible surface: 652.396  Positive charged surface: 453.313  Negative charged surface: 199.082  Volume: 392.25
  Hydrophobic surface: 553.797  Hydrophilic surface: 98.599
 
 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.