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IBS-ZINC02101236

 MMsINC code: MMs01785090
Type: Neutral
Formula: C25H29FO3
SMILES:   Fc1ccc(cc1)COc1cc2CCC3C4CC(O)C(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C25H29FO3/c1-25-11-10-20-19-9-7-18(29-14-15-2-5-17(26)6-3-15)12-16(19)4-8-21(20)22(25)13-23(27)24(25)28/h2-3,5-7,9,12,20-24,27-28H,4,8,10-11,13-14H2,1H3/t20-,21+,22-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.502 g/mol  logS: -6.28929  SlogP: 4.85887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678522  Sterimol/B1: 2.40634  Sterimol/B2: 3.02416  Sterimol/B3: 5.30379
  Sterimol/B4: 5.57925  Sterimol/L: 20.2401 
 
 Surface and Volume Properties
  Accessible surface: 651.529  Positive charged surface: 423.35  Negative charged surface: 228.179  Volume: 387.5
  Hydrophobic surface: 541.973  Hydrophilic surface: 109.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.