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MMsINC code: MMs01535412

Type: Ionized
Formula: C₁₇H₁₃FNO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2)c1CCC(=O)[O-]

InChI:

InChI=1/C17H14FNO2/c18-12-7-5-11(6-8-12)17-14(9-10-16(20)21)13-3-1-2-4-15(13)19-17/h1-8,19H,9-10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7082 kcal/mol

Physical Properties
Molecular Weight: 282.294 g/mol	logS: -4.53818	SlogP: 2.65647	Reactive groups: 0

Topological Properties
Globularity: 0.111935	Sterimol/B1: 3.30805	Sterimol/B2: 3.67153	Sterimol/B3: 4.43625
Sterimol/B4: 7.19107	Sterimol/L: 14.2074

Surface and Volume Properties
Accessible surface: 502.08	Positive charged surface: 248.609	Negative charged surface: 249.318	Volume: 263
Hydrophobic surface: 384.448	Hydrophilic surface: 117.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs01535411
ENAMINE-ZINC04218460