MMsINC Database Search


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MMsINC code: MMs00159653

Type: Tautomer
Formula: C₁₉H₁₆FNO₅

SMILES:

Fc1ccccc1C1NC(=O)C(=O)C1C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H16FNO5/c1-25-13-8-7-10(9-14(13)26-2)17(22)15-16(21-19(24)18(15)23)11-5-3-4-6-12(11)20/h3-9,15-16H,1-2H3,(H,21,24)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.456 kcal/mol

Physical Properties
Molecular Weight: 357.337 g/mol	logS: -4.26267	SlogP: 2.1775	Reactive groups: 0

Topological Properties
Globularity: 0.223993	Sterimol/B1: 2.39965	Sterimol/B2: 3.1347	Sterimol/B3: 5.72776
Sterimol/B4: 6.89653	Sterimol/L: 14.4929

Surface and Volume Properties
Accessible surface: 547.865	Positive charged surface: 355.648	Negative charged surface: 192.217	Volume: 312.125
Hydrophobic surface: 393.875	Hydrophilic surface: 153.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00159651
ASINEX-ZINC00779889