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MMsINC code: MMs02845494

Type: Neutral
Formula: C₁₄H₁₄Cl₂O₄

SMILES:

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

InChI:

InChI=1/C14H14Cl2O4/c1-6(2)8-3-7-4-9(20-5-10(17)18)12(15)13(16)11(7)14(8)19/h4,6,8H,3,5H2,1-2H3,(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5358 kcal/mol

Physical Properties
Molecular Weight: 317.168 g/mol	logS: -4.50259	SlogP: 3.46777	Reactive groups: 0

Topological Properties
Globularity: 0.0340152	Sterimol/B1: 2.50546	Sterimol/B2: 3.51663	Sterimol/B3: 4.4396
Sterimol/B4: 5.72966	Sterimol/L: 15.2039

Surface and Volume Properties
Accessible surface: 512.846	Positive charged surface: 270.996	Negative charged surface: 241.85	Volume: 266.75
Hydrophobic surface: 343.565	Hydrophilic surface: 169.281

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

MMs02845495
PUBCHEM-ZINC02004903