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MMsINC code: MMs00706473

Type: Ionized
Formula: C₂₂H₁₂ClO₅-

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/C=1)=C/c1oc(cc1)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H13ClO5/c23-15-7-5-13(6-8-15)20-12-14(22(26)28-20)11-16-9-10-19(27-16)17-3-1-2-4-18(17)21(24)25/h1-12H,(H,24,25)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4952 kcal/mol

Physical Properties
Molecular Weight: 391.786 g/mol	logS: -8.20123	SlogP: 3.9448	Reactive groups: 0

Topological Properties
Globularity: 0.0394597	Sterimol/B1: 2.097	Sterimol/B2: 3.64317	Sterimol/B3: 5.31418
Sterimol/B4: 8.33847	Sterimol/L: 15.5792

Surface and Volume Properties
Accessible surface: 602.332	Positive charged surface: 251.533	Negative charged surface: 350.799	Volume: 345.125
Hydrophobic surface: 488.074	Hydrophilic surface: 114.258

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:

MMs00706472
CHEMBRIDGE-ZINC02296669