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NCID-ZINC04775853

 MMsINC code: MMs02404402
Type: Neutral
Formula: C25H30O3
SMILES:   OC1CCC2C3C(C4C(=CC3)C(C(=O)c3ccccc3)=C(O)CC4)CCC12C
InChI:   InChI=1/C25H30O3/c1-25-14-13-17-16-9-11-21(26)23(24(28)15-5-3-2-4-6-15)19(16)8-7-18(17)20(25)10-12-22(25)27/h2-6,8,16-18,20,22,26-27H,7,9-14H2,1H3/t16-,17+,18-,20-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -5.39102  SlogP: 5.2249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185784  Sterimol/B1: 2.68783  Sterimol/B2: 3.90114  Sterimol/B3: 5.08869
  Sterimol/B4: 7.33124  Sterimol/L: 15.5502 
 
 Surface and Volume Properties
  Accessible surface: 594.973  Positive charged surface: 405.399  Negative charged surface: 189.574  Volume: 374.25
  Hydrophobic surface: 468.353  Hydrophilic surface: 126.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.