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MMsINC code: MMs03226559

Type: Ionized
Formula: C₂₂H₁₃ClNO₃-

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C22H14ClNO3/c23-15-5-3-4-14(12-15)21-11-10-17(27-21)9-8-16-13-19(22(25)26)18-6-1-2-7-20(18)24-16/h1-13H,(H,25,26)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3519 kcal/mol

Physical Properties
Molecular Weight: 374.803 g/mol	logS: -7.48451	SlogP: 4.6821	Reactive groups: 0

Topological Properties
Globularity: 0.00103701	Sterimol/B1: 2.4199	Sterimol/B2: 2.57987	Sterimol/B3: 4.8434
Sterimol/B4: 6.16945	Sterimol/L: 20.2451

Surface and Volume Properties
Accessible surface: 634.754	Positive charged surface: 267.71	Negative charged surface: 362.569	Volume: 342.625
Hydrophobic surface: 531.017	Hydrophilic surface: 103.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03226558
PUBCHEM-ZINC05234295