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MMsINC code: MMs00253477

Type: Neutral
Formula: C₁₁H₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1noc(C)c1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7315 kcal/mol

Physical Properties
Molecular Weight: 237.642 g/mol	logS: -3.44349	SlogP: 3.00162	Reactive groups: 0

Topological Properties
Globularity: 0.0396992	Sterimol/B1: 2.55615	Sterimol/B2: 3.45072	Sterimol/B3: 3.5316
Sterimol/B4: 5.10189	Sterimol/L: 13.5713

Surface and Volume Properties
Accessible surface: 421.822	Positive charged surface: 168.205	Negative charged surface: 253.617	Volume: 202
Hydrophobic surface: 310.669	Hydrophilic surface: 111.153

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00253478
ASINEX-ZINC01402686