MMsINC Database Search


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MMsINC code: MMs01246028

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)COC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H14ClNO3/c20-14-8-10-15(11-9-14)21-18(22)12-24-19(23)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.28 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -6.37521	SlogP: 4.2887	Reactive groups: 0

Topological Properties
Globularity: 0.00945779	Sterimol/B1: 2.68756	Sterimol/B2: 2.71196	Sterimol/B3: 3.45123
Sterimol/B4: 6.12846	Sterimol/L: 19.7232

Surface and Volume Properties
Accessible surface: 597.299	Positive charged surface: 289.766	Negative charged surface: 296.461	Volume: 309.25
Hydrophobic surface: 522.201	Hydrophilic surface: 75.098

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.