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MMsINC code: MMs03966752

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C17H15Cl2NO6/c1-24-14-6-10(17(22)23)12(7-15(14)25-2)20-16(21)8-26-13-4-3-9(18)5-11(13)19/h3-7H,8H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.909 kcal/mol

Physical Properties
Molecular Weight: 400.214 g/mol	logS: -4.97043	SlogP: 3.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0216088	Sterimol/B1: 3.33215	Sterimol/B2: 3.36419	Sterimol/B3: 5.76748
Sterimol/B4: 6.21659	Sterimol/L: 19.8152

Surface and Volume Properties
Accessible surface: 639.562	Positive charged surface: 369.938	Negative charged surface: 269.624	Volume: 331.625
Hydrophobic surface: 498.151	Hydrophilic surface: 141.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03966753
VITASM-ZINC04825591