MMsINC Database Search


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MMsINC code: MMs01466970

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)CCOc1cc(ccc1)C

InChI:

InChI=1/C17H17ClN2O4/c1-12-3-2-4-14(9-12)23-8-7-17(22)24-11-16(21)20-15-6-5-13(18)10-19-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1751 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -3.98311	SlogP: 2.99422	Reactive groups: 1

Topological Properties
Globularity: 0.00465652	Sterimol/B1: 2.33198	Sterimol/B2: 2.51224	Sterimol/B3: 2.9529
Sterimol/B4: 5.65287	Sterimol/L: 22.6722

Surface and Volume Properties
Accessible surface: 639.892	Positive charged surface: 372.809	Negative charged surface: 267.083	Volume: 313.5
Hydrophobic surface: 527.399	Hydrophilic surface: 112.493

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.