MMsINC Database Search


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MMsINC code: MMs01451008

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1N)C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C17H15ClN2O5/c1-24-17(23)11-4-2-3-5-14(11)20-15(21)9-25-16(22)10-6-7-12(18)13(19)8-10/h2-8H,9,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.746 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -4.59994	SlogP: 2.5043	Reactive groups: 0

Topological Properties
Globularity: 0.0216904	Sterimol/B1: 1.97727	Sterimol/B2: 2.43635	Sterimol/B3: 4.0352
Sterimol/B4: 8.5662	Sterimol/L: 18.4932

Surface and Volume Properties
Accessible surface: 617.805	Positive charged surface: 367.139	Negative charged surface: 250.666	Volume: 314
Hydrophobic surface: 460.204	Hydrophilic surface: 157.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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.