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PUBCHEM-ZINC05764390

 MMsINC code: MMs03377892
Type: Neutral
Formula: C25H36O3
SMILES:   O(C(=O)C1CCCCC1)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C25H36O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h15-16,19-23H,2-14H2,1H3/t19-,20+,21+,22+,23+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.56 g/mol  logS: -6.41408  SlogP: 5.6203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082895  Sterimol/B1: 3.42423  Sterimol/B2: 4.79575  Sterimol/B3: 4.84894
  Sterimol/B4: 5.11473  Sterimol/L: 18.2316 
 
 Surface and Volume Properties
  Accessible surface: 639.417  Positive charged surface: 477.372  Negative charged surface: 162.045  Volume: 394.5
  Hydrophobic surface: 554.067  Hydrophilic surface: 85.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.