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PUBCHEM-ZINC06379869

 MMsINC code: MMs03693238
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)=129.338 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: 0.120341  Sterimol/B1: 3.93955  Sterimol/B2: 4.30637  Sterimol/B3: 4.92483
  Sterimol/B4: 7.32999  Sterimol/L: 17.0374 
 
 Surface and Volume Properties
  Accessible surface: 659.075  Positive charged surface: 447.776  Negative charged surface: 211.299  Volume: 394.75
  Hydrophobic surface: 557.516  Hydrophilic surface: 101.559
 
 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.