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MMsINC code: MMs02187700

Type: Neutral
Formula: C₁₃H₁₂Cl₂O₄

SMILES:

Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)C(CC)=C

InChI:

InChI=1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4725 kcal/mol

Physical Properties
Molecular Weight: 303.141 g/mol	logS: -4.23299	SlogP: 3.6057	Reactive groups: 1

Topological Properties
Globularity: 0.102984	Sterimol/B1: 2.09101	Sterimol/B2: 2.84828	Sterimol/B3: 4.91385
Sterimol/B4: 6.64858	Sterimol/L: 15.3246

Surface and Volume Properties
Accessible surface: 499.329	Positive charged surface: 231.762	Negative charged surface: 267.567	Volume: 256.25
Hydrophobic surface: 308.192	Hydrophilic surface: 191.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02187701
MICROSOURCE-ZINC00001382