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MMsINC code: MMs01344739

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1[nH]c(C)c(C(OCC)=O)c1C

InChI:

InChI=1/C17H17Cl2NO4/c1-4-23-16(21)14-9(2)15(20-10(14)3)17(22)24-8-11-5-6-12(18)7-13(11)19/h5-7,20H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4646 kcal/mol

Physical Properties
Molecular Weight: 370.232 g/mol	logS: -4.78203	SlogP: 4.73844	Reactive groups: 0

Topological Properties
Globularity: 0.0302901	Sterimol/B1: 2.05049	Sterimol/B2: 4.72794	Sterimol/B3: 4.93737
Sterimol/B4: 5.06465	Sterimol/L: 19.6126

Surface and Volume Properties
Accessible surface: 627.554	Positive charged surface: 306.582	Negative charged surface: 320.972	Volume: 325.5
Hydrophobic surface: 510.163	Hydrophilic surface: 117.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.