MMsINC Database Search


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MMsINC code: MMs01075180

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C(O)=O

InChI:

InChI=1/C15H13ClO4/c1-19-14-8-10(15(17)18)6-7-13(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8052 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -3.95723	SlogP: 3.8922	Reactive groups: 0

Topological Properties
Globularity: 0.00715278	Sterimol/B1: 2.37321	Sterimol/B2: 2.37767	Sterimol/B3: 2.46583
Sterimol/B4: 8.33445	Sterimol/L: 15.5969

Surface and Volume Properties
Accessible surface: 518.147	Positive charged surface: 286.889	Negative charged surface: 231.258	Volume: 263.875
Hydrophobic surface: 413.235	Hydrophilic surface: 104.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01075181
CHEMSTAR-ZINC00453020