MMsINC Database Search


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MMsINC code: MMs00141269

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)CN2c3c(OC2=O)cccc3)c(OC)cc1

InChI:

InChI=1/C16H13ClN2O4/c1-22-13-7-6-10(17)8-11(13)18-15(20)9-19-12-4-2-3-5-14(12)23-16(19)21/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1834 kcal/mol

Physical Properties
Molecular Weight: 332.743 g/mol	logS: -4.83747	SlogP: 3.3061	Reactive groups: 0

Topological Properties
Globularity: 0.105733	Sterimol/B1: 2.48613	Sterimol/B2: 3.87753	Sterimol/B3: 4.14983
Sterimol/B4: 8.1569	Sterimol/L: 14.9021

Surface and Volume Properties
Accessible surface: 549.035	Positive charged surface: 306.706	Negative charged surface: 242.329	Volume: 287.25
Hydrophobic surface: 438.604	Hydrophilic surface: 110.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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.