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LOPAC-ZINC02507398

MMsINC code: MMs02125646

Type: Ionized
Formula: C19H17FNO3-
SMILES:   Fc1ccc(cc1)Cn1c2c(cc(OC)cc2)c(CC(=O)[O-])c1C
InChI:   InChI=1/C19H18FNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.347 g/mol  logS: -4.28676  SlogP: 2.70449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976949  Sterimol/B1: 3.36344  Sterimol/B2: 3.79775  Sterimol/B3: 4.11208
  Sterimol/B4: 7.11463  Sterimol/L: 15.3342 
 
 Surface and Volume Properties
  Accessible surface: 549.723  Positive charged surface: 313.391  Negative charged surface: 232.426  Volume: 309.25
  Hydrophobic surface: 448.551  Hydrophilic surface: 101.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02125645
LOPAC-ZINC02507398