MMsINC Database Search


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MMsINC code: MMs00623904

Type: Neutral
Formula: C₁₆H₁₄FNO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C\Nc1ccc(cc1O)C

InChI:

InChI=1/C16H14FNO2/c1-11-2-7-14(16(20)10-11)18-9-8-15(19)12-3-5-13(17)6-4-12/h2-10,18,20H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6352 kcal/mol

Physical Properties
Molecular Weight: 271.291 g/mol	logS: -3.96011	SlogP: 3.64822	Reactive groups: 1

Topological Properties
Globularity: 0.00327549	Sterimol/B1: 2.16574	Sterimol/B2: 2.50883	Sterimol/B3: 3.21561
Sterimol/B4: 5.20361	Sterimol/L: 17.7249

Surface and Volume Properties
Accessible surface: 521.957	Positive charged surface: 262.655	Negative charged surface: 259.302	Volume: 256.5
Hydrophobic surface: 426.91	Hydrophilic surface: 95.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00623905
CHEMBRIDGE-ZINC00463665