MMsINC Database Search


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MMsINC code: MMs02343194

Type: Ionized
Formula: C₁₃H₁₄ClO₄-

SMILES:

Clc1ccc(cc1)C(O)(C(=O)[O-])C1(O)CCCC1

InChI:

InChI=1/C13H15ClO4/c14-10-5-3-9(4-6-10)13(18,11(15)16)12(17)7-1-2-8-12/h3-6,17-18H,1-2,7-8H2,(H,15,16)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1463 kcal/mol

Physical Properties
Molecular Weight: 269.704 g/mol	logS: -2.89986	SlogP: 0.8941	Reactive groups: 0

Topological Properties
Globularity: 0.223647	Sterimol/B1: 2.47681	Sterimol/B2: 3.76529	Sterimol/B3: 4.99802
Sterimol/B4: 5.37082	Sterimol/L: 13.3462

Surface and Volume Properties
Accessible surface: 442.625	Positive charged surface: 224.623	Negative charged surface: 218.002	Volume: 235.5
Hydrophobic surface: 340.644	Hydrophilic surface: 101.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02343193
NCID-ZINC01717752