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MMsINC code: MMs01747569

Type: Neutral
Formula: C₁₁H₈ClNO₃

SMILES:

Clc1cc2c([nH]c(C(OC)=O)c2C=O)cc1

InChI:

InChI=1/C11H8ClNO3/c1-16-11(15)10-8(5-14)7-4-6(12)2-3-9(7)13-10/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7633 kcal/mol

Physical Properties
Molecular Weight: 237.642 g/mol	logS: -2.94983	SlogP: 2.4204	Reactive groups: 1

Topological Properties
Globularity: 0.0071128	Sterimol/B1: 2.37486	Sterimol/B2: 2.37525	Sterimol/B3: 3.62197
Sterimol/B4: 5.43618	Sterimol/L: 13.9524

Surface and Volume Properties
Accessible surface: 418.217	Positive charged surface: 228.604	Negative charged surface: 183.801	Volume: 200.375
Hydrophobic surface: 304.474	Hydrophilic surface: 113.743

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.