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MMsINC code: MMs02714668

Type: Neutral
Formula: C₁₈H₁₈Cl₂O₄

SMILES:

Clc1cc(ccc1OCc1cc(Cl)c(OC(C)C)cc1)CC(O)=O

InChI:

InChI=1/C18H18Cl2O4/c1-11(2)24-17-6-4-13(8-15(17)20)10-23-16-5-3-12(7-14(16)19)9-18(21)22/h3-8,11H,9-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4393 kcal/mol

Physical Properties
Molecular Weight: 369.244 g/mol	logS: -5.40741	SlogP: 5.25307	Reactive groups: 0

Topological Properties
Globularity: 0.041648	Sterimol/B1: 2.54677	Sterimol/B2: 3.95005	Sterimol/B3: 5.10815
Sterimol/B4: 5.28022	Sterimol/L: 19.6041

Surface and Volume Properties
Accessible surface: 638.991	Positive charged surface: 336.282	Negative charged surface: 302.709	Volume: 329
Hydrophobic surface: 498.088	Hydrophilic surface: 140.903

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02714669
PUBCHEM-ZINC00623223