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MMsINC code: MMs03220440

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1c(n(nc1C)Cc1oc(cc1)C(=O)Nc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C18H16ClN3O4/c1-10-16(19)11(2)22(21-10)9-14-7-8-15(26-14)17(23)20-13-5-3-12(4-6-13)18(24)25/h3-8H,9H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.54 kcal/mol

Physical Properties
Molecular Weight: 373.796 g/mol	logS: -4.68778	SlogP: 4.01154	Reactive groups: 0

Topological Properties
Globularity: 0.0808994	Sterimol/B1: 2.30415	Sterimol/B2: 4.81812	Sterimol/B3: 5.63837
Sterimol/B4: 5.99731	Sterimol/L: 19.2816

Surface and Volume Properties
Accessible surface: 628.118	Positive charged surface: 339.74	Negative charged surface: 288.378	Volume: 330.125
Hydrophobic surface: 457.673	Hydrophilic surface: 170.445

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

MMs03220441
PUBCHEM-ZINC05175535