MMsINC Database Search


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MMsINC code: MMs02544209

Type: Ionized
Formula: C₁₃H₁₀ClO₄-

SMILES:

Clc1cc(C)c(OCc2oc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C13H11ClO4/c1-8-6-9(14)2-4-11(8)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1506 kcal/mol

Physical Properties
Molecular Weight: 265.672 g/mol	logS: -4.23226	SlogP: 2.45032	Reactive groups: 0

Topological Properties
Globularity: 0.022222	Sterimol/B1: 2.19225	Sterimol/B2: 2.489	Sterimol/B3: 2.99369
Sterimol/B4: 6.54253	Sterimol/L: 16.3774

Surface and Volume Properties
Accessible surface: 475.176	Positive charged surface: 201.675	Negative charged surface: 273.501	Volume: 230.75
Hydrophobic surface: 365.022	Hydrophilic surface: 110.154

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:

MMs02544208
OAKWOOD-ZINC02521390