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OTAVA-ZINC01985937

 MMsINC code: MMs02577852
Type: Neutral
Formula: C21H21FN2O4
SMILES:   Fc1ccc(NC(=O)C(OC(=O)C2CC(=O)N(C2)Cc2ccccc2)C)cc1
InChI:   InChI=1/C21H21FN2O4/c1-14(20(26)23-18-9-7-17(22)8-10-18)28-21(27)16-11-19(25)24(13-16)12-15-5-3-2-4-6-15/h2-10,14,16H,11-13H2,1H3,(H,23,26)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.407 g/mol  logS: -4.23905  SlogP: 3.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308455  Sterimol/B1: 2.16684  Sterimol/B2: 3.46485  Sterimol/B3: 3.84638
  Sterimol/B4: 7.66211  Sterimol/L: 20.7959 
 
 Surface and Volume Properties
  Accessible surface: 667.018  Positive charged surface: 384.588  Negative charged surface: 282.43  Volume: 358.375
  Hydrophobic surface: 544.644  Hydrophilic surface: 122.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.