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KEYORGANICS-ZINC04118419

 MMsINC code: MMs02125093
Type: Neutral
Formula: C23H26FNO3
SMILES:   Fc1ccc(cc1)CNC(CC(=O)c1ccc(cc1)C1CCCCC1)C(O)=O
InChI:   InChI=1/C23H26FNO3/c24-20-12-6-16(7-13-20)15-25-21(23(27)28)14-22(26)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,21,25H,1-5,14-15H2,(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.463 g/mol  logS: -6.34535  SlogP: 4.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491119  Sterimol/B1: 2.94845  Sterimol/B2: 4.44782  Sterimol/B3: 4.96369
  Sterimol/B4: 7.00391  Sterimol/L: 19.256 
 
 Surface and Volume Properties
  Accessible surface: 671.721  Positive charged surface: 428.899  Negative charged surface: 242.821  Volume: 375.5
  Hydrophobic surface: 554.873  Hydrophilic surface: 116.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.