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MMsINC code: MMs03226560

Type: Neutral
Formula: C₂₂H₁₃Cl₂NO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\c1nc2c(cc(Cl)cc2)c(c1)C(O)=O

InChI:

InChI=1/C22H13Cl2NO3/c23-14-3-1-2-13(10-14)21-9-7-17(28-21)6-5-16-12-19(22(26)27)18-11-15(24)4-8-20(18)25-16/h1-12H,(H,26,27)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5435 kcal/mol

Physical Properties
Molecular Weight: 410.256 g/mol	logS: -7.95835	SlogP: 6.6702	Reactive groups: 0

Topological Properties
Globularity: 3.31414e-05	Sterimol/B1: 2.09756	Sterimol/B2: 2.11441	Sterimol/B3: 3.99716
Sterimol/B4: 7.141	Sterimol/L: 21.4845

Surface and Volume Properties
Accessible surface: 666.204	Positive charged surface: 280.042	Negative charged surface: 380.851	Volume: 358.25
Hydrophobic surface: 555.839	Hydrophilic surface: 110.365

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

MMs03226561
PUBCHEM-ZINC05234296