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MMsINC code: MMs02844816

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₄

SMILES:

Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)(C)C2CCCC2)c1Cl

InChI:

InChI=1/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9225 kcal/mol

Physical Properties
Molecular Weight: 357.233 g/mol	logS: -5.63276	SlogP: 4.39207	Reactive groups: 0

Topological Properties
Globularity: 0.0685309	Sterimol/B1: 2.2285	Sterimol/B2: 4.2175	Sterimol/B3: 5.36711
Sterimol/B4: 5.93332	Sterimol/L: 16.3062

Surface and Volume Properties
Accessible surface: 560.138	Positive charged surface: 313.64	Negative charged surface: 246.498	Volume: 306.25
Hydrophobic surface: 417.34	Hydrophilic surface: 142.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02844817
PUBCHEM-ZINC02003275