MMsINC Database Search


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MMsINC code: MMs01313408

Type: Neutral
Formula: C₁₇H₁₄FNO₂

SMILES:

Fc1ccc(OC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2223 kcal/mol

Physical Properties
Molecular Weight: 283.302 g/mol	logS: -4.02721	SlogP: 3.84517	Reactive groups: 0

Topological Properties
Globularity: 0.0245898	Sterimol/B1: 2.56463	Sterimol/B2: 2.69855	Sterimol/B3: 3.11741
Sterimol/B4: 6.68783	Sterimol/L: 17.0915

Surface and Volume Properties
Accessible surface: 528.588	Positive charged surface: 286.148	Negative charged surface: 237.72	Volume: 268.5
Hydrophobic surface: 448.75	Hydrophilic surface: 79.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.