MMsINC Database Search


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MMsINC code: MMs01439551

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)COC(=O)COc1ccccc1C

InChI:

InChI=1/C16H15ClN2O4/c1-11-5-2-3-7-13(11)22-10-15(21)23-9-14(20)19-12-6-4-8-18-16(12)17/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.995 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.78774	SlogP: 2.60412	Reactive groups: 1

Topological Properties
Globularity: 0.00990205	Sterimol/B1: 2.42868	Sterimol/B2: 2.59919	Sterimol/B3: 3.36015
Sterimol/B4: 6.81429	Sterimol/L: 19.2464

Surface and Volume Properties
Accessible surface: 593.842	Positive charged surface: 337.148	Negative charged surface: 256.694	Volume: 297.25
Hydrophobic surface: 487.395	Hydrophilic surface: 106.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.