MMsINC Database Search


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MMsINC code: MMs02360662

Type: Ionized
Formula: C₁₅H₁₂ClO₄-

SMILES:

Clc1cc(ccc1OCCOc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H13ClO4/c16-13-10-11(15(17)18)6-7-14(13)20-9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8614 kcal/mol

Physical Properties
Molecular Weight: 291.71 g/mol	logS: -4.24412	SlogP: 2.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0490197	Sterimol/B1: 3.48729	Sterimol/B2: 3.52003	Sterimol/B3: 3.89128
Sterimol/B4: 4.18507	Sterimol/L: 17.526

Surface and Volume Properties
Accessible surface: 528.3	Positive charged surface: 256.859	Negative charged surface: 271.441	Volume: 262
Hydrophobic surface: 433.089	Hydrophilic surface: 95.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02360661
NCID-ZINC01745656