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PUBCHEM-ZINC04215835

 MMsINC code: MMs03102223
Type: Neutral
Formula: C25H36O3
SMILES:   O(C(=O)CCCCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.56 g/mol  logS: -7.09911  SlogP: 6.13047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031223  Sterimol/B1: 3.39053  Sterimol/B2: 3.53115  Sterimol/B3: 4.41039
  Sterimol/B4: 5.72462  Sterimol/L: 23.1337 
 
 Surface and Volume Properties
  Accessible surface: 700.426  Positive charged surface: 516.888  Negative charged surface: 183.537  Volume: 403
  Hydrophobic surface: 587.789  Hydrophilic surface: 112.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.