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MMsINC code: MMs02844818

Type: Neutral
Formula: C₁₅H₁₆Cl₂O₄

SMILES:

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

InChI:

InChI=1/C15H16Cl2O4/c1-7(2)15(3)5-8-4-9(21-6-10(18)19)12(16)13(17)11(8)14(15)20/h4,7H,5-6H2,1-3H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2798 kcal/mol

Physical Properties
Molecular Weight: 331.195 g/mol	logS: -4.70436	SlogP: 3.85787	Reactive groups: 0

Topological Properties
Globularity: 0.104896	Sterimol/B1: 3.39728	Sterimol/B2: 3.74464	Sterimol/B3: 4.69747
Sterimol/B4: 5.96485	Sterimol/L: 15.2884

Surface and Volume Properties
Accessible surface: 517.893	Positive charged surface: 268.114	Negative charged surface: 249.779	Volume: 282.625
Hydrophobic surface: 343.096	Hydrophilic surface: 174.797

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

MMs02844819
PUBCHEM-ZINC02003276