MMsINC Database Search


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MMsINC code: MMs02676539

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2OC(=O)C)cccc3)cc1

InChI:

InChI=1/C19H14ClNO3/c1-12(22)24-18-11-14-5-3-2-4-13(14)10-17(18)19(23)21-16-8-6-15(20)7-9-16/h2-11H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2186 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -6.32056	SlogP: 4.6708	Reactive groups: 0

Topological Properties
Globularity: 0.0327687	Sterimol/B1: 2.23801	Sterimol/B2: 2.91287	Sterimol/B3: 3.50644
Sterimol/B4: 9.31611	Sterimol/L: 17.5063

Surface and Volume Properties
Accessible surface: 573.348	Positive charged surface: 271.351	Negative charged surface: 291.672	Volume: 307.75
Hydrophobic surface: 518.311	Hydrophilic surface: 55.037

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