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PUBCHEM-ZINC06581859

 MMsINC code: MMs03807842
Type: Neutral
Formula: C25H32O3
SMILES:   O1C2=C(CCCCCCCCCC2)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H32O3/c26-24-20-14-10-5-3-1-2-4-6-11-15-21(20)28-25(27)23(24)22(19-16-17-19)18-12-8-7-9-13-18/h7-9,12-13,19,22,26H,1-6,10-11,14-17H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -8.23219  SlogP: 6.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164203  Sterimol/B1: 2.15347  Sterimol/B2: 3.0265  Sterimol/B3: 6.65579
  Sterimol/B4: 7.11409  Sterimol/L: 15.9353 
 
 Surface and Volume Properties
  Accessible surface: 638.111  Positive charged surface: 424.994  Negative charged surface: 213.117  Volume: 393.5
  Hydrophobic surface: 544.763  Hydrophilic surface: 93.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.