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MMsINC code: MMs02340071

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₄

SMILES:

Clc1ccc(cc1)C(C(CC(O)=O)c1ccc(Cl)cc1)CC(O)=O

InChI:

InChI=1/C18H16Cl2O4/c19-13-5-1-11(2-6-13)15(9-17(21)22)16(10-18(23)24)12-3-7-14(20)8-4-12/h1-8,15-16H,9-10H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6654 kcal/mol

Physical Properties
Molecular Weight: 367.228 g/mol	logS: -4.2225	SlogP: 4.8102	Reactive groups: 0

Topological Properties
Globularity: 0.480603	Sterimol/B1: 3.6057	Sterimol/B2: 5.00763	Sterimol/B3: 5.97178
Sterimol/B4: 6.35981	Sterimol/L: 11.9375

Surface and Volume Properties
Accessible surface: 544.542	Positive charged surface: 244.47	Negative charged surface: 300.072	Volume: 313.5
Hydrophobic surface: 386.621	Hydrophilic surface: 157.921

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

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

MMs02340072
NCID-ZINC01713626