MMsINC Database Search


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MMsINC code: MMs02628343

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccccc1OCc1oc(cc1)C(Oc1ccccc1)=O

InChI:

InChI=1/C18H13ClO4/c19-15-8-4-5-9-16(15)21-12-14-10-11-17(22-14)18(20)23-13-6-2-1-3-7-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8717 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -5.956	SlogP: 4.9976	Reactive groups: 0

Topological Properties
Globularity: 0.0515836	Sterimol/B1: 3.18236	Sterimol/B2: 3.33493	Sterimol/B3: 4.95904
Sterimol/B4: 5.68576	Sterimol/L: 18.7546

Surface and Volume Properties
Accessible surface: 590.453	Positive charged surface: 287.858	Negative charged surface: 302.594	Volume: 298.125
Hydrophobic surface: 535.779	Hydrophilic surface: 54.674

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.