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CHEMBRIDGE-ZINC04810106

 MMsINC code: MMs00788667
Type: Neutral
Formula: C18H21FN2O4
SMILES:   Fc1cc(ccc1)C1c2c([nH]nc2O)CC(O)(C)C1C(OC(C)C)=O
InChI:   InChI=1/C18H21FN2O4/c1-9(2)25-17(23)15-13(10-5-4-6-11(19)7-10)14-12(8-18(15,3)24)20-21-16(14)22/h4-7,9,13,15,24H,8H2,1-3H3,(H2,20,21,22)/t13-,15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=77.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.374 g/mol  logS: -3.02323  SlogP: 2.26117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192277  Sterimol/B1: 2.97205  Sterimol/B2: 3.97321  Sterimol/B3: 4.56999
  Sterimol/B4: 6.70045  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 530.27  Positive charged surface: 339.34  Negative charged surface: 190.93  Volume: 316.75
  Hydrophobic surface: 315.377  Hydrophilic surface: 214.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00788668
CHEMBRIDGE-ZINC04810106