MMsINC Database Search


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MMsINC code: MMs02094304

Type: Neutral
Formula: C₁₉H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C1CC1/C(=N\OC(=O)c1cc(OC)ccc1)/C

InChI:

InChI=1/C19H18FNO3/c1-12(17-11-18(17)13-6-8-15(20)9-7-13)21-24-19(22)14-4-3-5-16(10-14)23-2/h3-10,17-18H,11H2,1-2H3/b21-12+/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.299 kcal/mol

Physical Properties
Molecular Weight: 327.355 g/mol	logS: -4.37686	SlogP: 4.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0313123	Sterimol/B1: 2.18887	Sterimol/B2: 2.38897	Sterimol/B3: 4.55426
Sterimol/B4: 7.56316	Sterimol/L: 19.2094

Surface and Volume Properties
Accessible surface: 607.031	Positive charged surface: 351.785	Negative charged surface: 255.245	Volume: 315
Hydrophobic surface: 529.317	Hydrophilic surface: 77.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02094305
KEYORGANICS-ZINC01382860