MMsINC Database Search


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MMsINC code: MMs02253400

Type: Ionized
Formula: C₁₅H₁₂ClO₃-

SMILES:

Clc1cc(Cc2ccccc2)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C15H13ClO3/c16-13-6-7-14(19-10-15(17)18)12(9-13)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2184 kcal/mol

Physical Properties
Molecular Weight: 275.711 g/mol	logS: -4.22877	SlogP: 2.05947	Reactive groups: 0

Topological Properties
Globularity: 0.137953	Sterimol/B1: 2.10008	Sterimol/B2: 4.63585	Sterimol/B3: 5.15224
Sterimol/B4: 7.39617	Sterimol/L: 11.2411

Surface and Volume Properties
Accessible surface: 482.594	Positive charged surface: 225.439	Negative charged surface: 257.155	Volume: 253.625
Hydrophobic surface: 395.715	Hydrophilic surface: 86.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02253399
NCID-ZINC01600216