MMsINC Database Search


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MMsINC code: MMs01494612

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

o1nc(-c2ccccc2)c(C(Oc2ccc(cc2)C(=O)C)=O)c1C

InChI:

InChI=1/C19H15NO4/c1-12(21)14-8-10-16(11-9-14)23-19(22)17-13(2)24-20-18(17)15-6-4-3-5-7-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.015 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.16613	SlogP: 4.07182	Reactive groups: 0

Topological Properties
Globularity: 0.0249126	Sterimol/B1: 2.35286	Sterimol/B2: 2.89179	Sterimol/B3: 3.03723
Sterimol/B4: 9.81077	Sterimol/L: 16.2698

Surface and Volume Properties
Accessible surface: 553.664	Positive charged surface: 267.122	Negative charged surface: 286.542	Volume: 302.5
Hydrophobic surface: 454.778	Hydrophilic surface: 98.886

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