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MMsINC code: MMs00509473

Type: Neutral
Formula: C₂₁H₁₄ClNO₃

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C21H14ClNO3/c1-12-6-7-13(10-16(12)22)19-8-9-20(26-19)18-11-15(21(24)25)14-4-2-3-5-17(14)23-18/h2-11H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7504 kcal/mol

Physical Properties
Molecular Weight: 363.8 g/mol	logS: -7.19539	SlogP: 5.82182	Reactive groups: 0

Topological Properties
Globularity: 0.00181516	Sterimol/B1: 2.1017	Sterimol/B2: 2.51204	Sterimol/B3: 5.03504
Sterimol/B4: 5.52845	Sterimol/L: 18.6121

Surface and Volume Properties
Accessible surface: 607.793	Positive charged surface: 298.8	Negative charged surface: 303.457	Volume: 329.875
Hydrophobic surface: 496.315	Hydrophilic surface: 111.478

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00509474
CHEMBLOCK-ZINC00934720