MMsINC Database Search


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MMsINC code: MMs03040390

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H17FN2O3/c1-25-16-7-6-10(8-13(16)20)17-18-12(9-15(22-17)19(23)24)11-4-2-3-5-14(11)21-18/h2-8,15,17,21-22H,9H2,1H3,(H,23,24)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7363 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -3.86117	SlogP: 3.09937	Reactive groups: 0

Topological Properties
Globularity: 0.0856045	Sterimol/B1: 3.87648	Sterimol/B2: 4.17201	Sterimol/B3: 5.58822
Sterimol/B4: 7.53258	Sterimol/L: 15.2914

Surface and Volume Properties
Accessible surface: 575.261	Positive charged surface: 350.397	Negative charged surface: 218.881	Volume: 307
Hydrophobic surface: 444.158	Hydrophilic surface: 131.103

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: no related molecules available.