MMsINC Database Search


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MMsINC code: MMs01719467

Type: Neutral
Formula: C₁₇H₁₉Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1OCCOC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C17H19Cl2NO4/c1-9-14(11(3)21)10(2)20-15(9)17(22)24-8-7-23-16-12(18)5-4-6-13(16)19/h4-6,11,20-21H,7-8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3409 kcal/mol

Physical Properties
Molecular Weight: 372.248 g/mol	logS: -4.24814	SlogP: 4.32294	Reactive groups: 0

Topological Properties
Globularity: 0.0369868	Sterimol/B1: 2.12355	Sterimol/B2: 3.17242	Sterimol/B3: 3.59549
Sterimol/B4: 7.08486	Sterimol/L: 17.4242

Surface and Volume Properties
Accessible surface: 613.498	Positive charged surface: 341.885	Negative charged surface: 271.614	Volume: 330.375
Hydrophobic surface: 492.911	Hydrophilic surface: 120.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.