MMsINC Database Search


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MMsINC code: MMs01312403

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccccc2OCC)cc(Cl)c1

InChI:

InChI=1/C17H15Cl2NO4/c1-2-23-15-6-4-3-5-14(15)17(22)24-10-16(21)20-13-8-11(18)7-12(19)9-13/h3-9H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8471 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.60921	SlogP: 4.1876	Reactive groups: 0

Topological Properties
Globularity: 0.0138778	Sterimol/B1: 1.99372	Sterimol/B2: 2.97827	Sterimol/B3: 3.57253
Sterimol/B4: 8.3074	Sterimol/L: 18.509

Surface and Volume Properties
Accessible surface: 624.067	Positive charged surface: 316.498	Negative charged surface: 307.569	Volume: 317.5
Hydrophobic surface: 521.746	Hydrophilic surface: 102.321

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.