MMsINC Database Search


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MMsINC code: MMs01508872

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1ccc(OCC(Oc2ccc(cc2)C(OC)=O)=O)cc1C

InChI:

InChI=1/C17H15ClO5/c1-11-9-14(7-8-15(11)18)22-10-16(19)23-13-5-3-12(4-6-13)17(20)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2786 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.85225	SlogP: 3.41942	Reactive groups: 0

Topological Properties
Globularity: 0.0316484	Sterimol/B1: 2.33606	Sterimol/B2: 2.98841	Sterimol/B3: 4.11062
Sterimol/B4: 6.02493	Sterimol/L: 20.4901

Surface and Volume Properties
Accessible surface: 597.023	Positive charged surface: 338.138	Negative charged surface: 258.885	Volume: 301.5
Hydrophobic surface: 511.871	Hydrophilic surface: 85.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.