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MMsINC code: MMs02343193

Type: Neutral
Formula: C₁₃H₁₅ClO₄

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2004 kcal/mol

Physical Properties
Molecular Weight: 270.712 g/mol	logS: -2.63941	SlogP: 2.2288	Reactive groups: 0

Topological Properties
Globularity: 0.250528	Sterimol/B1: 2.68717	Sterimol/B2: 3.31183	Sterimol/B3: 4.92761
Sterimol/B4: 5.79884	Sterimol/L: 13.1692

Surface and Volume Properties
Accessible surface: 445.743	Positive charged surface: 244.516	Negative charged surface: 201.228	Volume: 238.75
Hydrophobic surface: 325.807	Hydrophilic surface: 119.936

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02343194
NCID-ZINC01717752