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LOPAC-ZINC02507398

 MMsINC code: MMs02125645
Type: Neutral
Formula: C19H18FNO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.355 g/mol  logS: -4.02631  SlogP: 4.03919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109516  Sterimol/B1: 3.3889  Sterimol/B2: 3.88058  Sterimol/B3: 3.90961
  Sterimol/B4: 8.24853  Sterimol/L: 13.8782 
 
 Surface and Volume Properties
  Accessible surface: 557.487  Positive charged surface: 334.073  Negative charged surface: 219.553  Volume: 309.625
  Hydrophobic surface: 446.26  Hydrophilic surface: 111.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02125646
LOPAC-ZINC02507398