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PUBCHEM-ZINC06031054

 MMsINC code: MMs03503578
Type: Neutral
Formula: C25H36O4
SMILES:   O1C(O)C(=CC1=O)C1OCC(=CC1)CCC1(C2CCCC(=C)C2(CCC1C)C)C
InChI:   InChI=1/C25H36O4/c1-16-6-5-7-21-24(16,3)12-10-17(2)25(21,4)13-11-18-8-9-20(28-15-18)19-14-22(26)29-23(19)27/h8,14,17,20-21,23,27H,1,5-7,9-13,15H2,2-4H3/t17-,20-,21+,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -7.71067  SlogP: 5.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102645  Sterimol/B1: 2.16808  Sterimol/B2: 3.97625  Sterimol/B3: 4.27004
  Sterimol/B4: 8.68042  Sterimol/L: 18.4368 
 
 Surface and Volume Properties
  Accessible surface: 649.975  Positive charged surface: 431.259  Negative charged surface: 218.716  Volume: 409.875
  Hydrophobic surface: 419.15  Hydrophilic surface: 230.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.