MMsINC Database Search


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MMsINC code: MMs01365026

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₅

SMILES:

Clc1ncccc1C(OCC(=O)Nc1cc2OCOc2cc1)=O

InChI:

InChI=1/C15H11ClN2O5/c16-14-10(2-1-5-17-14)15(20)21-7-13(19)18-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9131 kcal/mol

Physical Properties
Molecular Weight: 334.715 g/mol	logS: -3.50555	SlogP: 2.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0133505	Sterimol/B1: 2.46257	Sterimol/B2: 2.55998	Sterimol/B3: 3.12598
Sterimol/B4: 6.47766	Sterimol/L: 18.5644

Surface and Volume Properties
Accessible surface: 550.838	Positive charged surface: 326.684	Negative charged surface: 224.154	Volume: 277.625
Hydrophobic surface: 398.258	Hydrophilic surface: 152.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.