MMsINC Database Search


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MMsINC code: MMs01463623

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)COc1ccccc1Cl

InChI:

InChI=1/C17H15Cl2NO4/c18-13-6-2-1-5-12(13)9-20-16(21)10-24-17(22)11-23-15-8-4-3-7-14(15)19/h1-8H,9-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6698 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.25248	SlogP: 3.4982	Reactive groups: 1

Topological Properties
Globularity: 0.0249882	Sterimol/B1: 2.41304	Sterimol/B2: 3.91157	Sterimol/B3: 5.00511
Sterimol/B4: 5.90757	Sterimol/L: 20.8877

Surface and Volume Properties
Accessible surface: 633.654	Positive charged surface: 311.668	Negative charged surface: 321.987	Volume: 319.75
Hydrophobic surface: 533.185	Hydrophilic surface: 100.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.