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PUBCHEM-ZINC03763300

 MMsINC code: MMs03074138
Type: Neutral
Formula: C26H26FNO3
SMILES:   Fc1cc(C(N2CC(CCC2)C(O)=O)c2ccc(cc2)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C26H26FNO3/c1-31-24-14-13-22(27)16-23(24)25(28-15-5-8-21(17-28)26(29)30)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-14,16,21,25H,5,8,15,17H2,1H3,(H,29,30)/t21-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.496 g/mol  logS: -6.10067  SlogP: 5.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159505  Sterimol/B1: 2.09696  Sterimol/B2: 2.45934  Sterimol/B3: 6.82171
  Sterimol/B4: 12.0797  Sterimol/L: 16.3945 
 
 Surface and Volume Properties
  Accessible surface: 679.021  Positive charged surface: 416.899  Negative charged surface: 252.199  Volume: 404.625
  Hydrophobic surface: 587.58  Hydrophilic surface: 91.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.