MMsINC Database Search


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MMsINC code: MMs01310332

Type: Neutral
Formula: C₁₇H₁₂ClNO₄

SMILES:

Clc1cc\2c(NC(=O)/C/2=C\c2ccccc2OCC(O)=O)cc1

InChI:

InChI=1/C17H12ClNO4/c18-11-5-6-14-12(8-11)13(17(22)19-14)7-10-3-1-2-4-15(10)23-9-16(20)21/h1-8H,9H2,(H,19,22)(H,20,21)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0977 kcal/mol

Physical Properties
Molecular Weight: 329.739 g/mol	logS: -4.77319	SlogP: 3.2961	Reactive groups: 0

Topological Properties
Globularity: 0.050605	Sterimol/B1: 2.54587	Sterimol/B2: 2.92255	Sterimol/B3: 3.7092
Sterimol/B4: 8.89401	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 548.642	Positive charged surface: 279.706	Negative charged surface: 268.936	Volume: 286
Hydrophobic surface: 383.245	Hydrophilic surface: 165.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01310333
ENAMINE-ZINC03216420