MMsINC Database Search


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MMsINC code: MMs00697351

Type: Neutral
Formula: C₂₂H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccccc1)=O

InChI:

InChI=1/C22H13ClO4/c23-16-8-6-15(7-9-16)22(25)26-17-10-11-18-19(14-4-2-1-3-5-14)13-21(24)27-20(18)12-17/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.131 kcal/mol

Physical Properties
Molecular Weight: 376.795 g/mol	logS: -7.39684	SlogP: 4.72719	Reactive groups: 0

Topological Properties
Globularity: 0.0512331	Sterimol/B1: 2.24972	Sterimol/B2: 3.52534	Sterimol/B3: 3.82396
Sterimol/B4: 8.24424	Sterimol/L: 19.4101

Surface and Volume Properties
Accessible surface: 617.665	Positive charged surface: 286.88	Negative charged surface: 330.785	Volume: 336
Hydrophobic surface: 520.595	Hydrophilic surface: 97.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.