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CHEMBRIDGE-ZINC02983278

 MMsINC code: MMs00745039
Type: Neutral
Formula: C17H23FN2O4
SMILES:   Fc1ccc(cc1)CC(NC(=O)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H23FN2O4/c1-10(2)8-15(17(23)24)20-16(22)14(19-11(3)21)9-12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.379 g/mol  logS: -3.62265  SlogP: 1.48837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123759  Sterimol/B1: 2.72369  Sterimol/B2: 3.72008  Sterimol/B3: 4.79353
  Sterimol/B4: 8.08097  Sterimol/L: 14.7696 
 
 Surface and Volume Properties
  Accessible surface: 590.059  Positive charged surface: 349.052  Negative charged surface: 241.006  Volume: 319.375
  Hydrophobic surface: 403.888  Hydrophilic surface: 186.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00745040
CHEMBRIDGE-ZINC02983278