MMsINC Database Search


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MMsINC code: MMs01348060

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅

SMILES:

Clc1ncccc1NC(=O)COC(=O)COc1ccc(cc1)C=O

InChI:

InChI=1/C16H13ClN2O5/c17-16-13(2-1-7-18-16)19-14(21)9-24-15(22)10-23-12-5-3-11(8-20)4-6-12/h1-8H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.793 kcal/mol

Physical Properties
Molecular Weight: 348.742 g/mol	logS: -3.63338	SlogP: 2.1082	Reactive groups: 1

Topological Properties
Globularity: 0.00638137	Sterimol/B1: 2.22151	Sterimol/B2: 2.52216	Sterimol/B3: 3.33856
Sterimol/B4: 6.30767	Sterimol/L: 20.4714

Surface and Volume Properties
Accessible surface: 593.977	Positive charged surface: 333.173	Negative charged surface: 260.803	Volume: 300.375
Hydrophobic surface: 418.766	Hydrophilic surface: 175.211

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.