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NCID-ZINC05833968

 MMsINC code: MMs02504246
Type: Neutral
Formula: C17H15FN2O5
SMILES:   Fc1ccc(cc1)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C17H15FN2O5/c18-12-5-2-10(3-6-12)1-4-11-8-20(17(24)19-16(11)23)15-7-13(22)14(9-21)25-15/h2-3,5-6,8,13-15,21-22H,7,9H2,(H,19,23,24)/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.314 g/mol  logS: -3.27667  SlogP: 0.081108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510136  Sterimol/B1: 4.12085  Sterimol/B2: 4.20964  Sterimol/B3: 4.32691
  Sterimol/B4: 5.21686  Sterimol/L: 18.4847 
 
 Surface and Volume Properties
  Accessible surface: 586.496  Positive charged surface: 339.659  Negative charged surface: 246.837  Volume: 300.125
  Hydrophobic surface: 379.142  Hydrophilic surface: 207.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.