MMsINC Database Search


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MMsINC code: MMs00129783

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C)c1cc2C=C(CN(C(=O)C)CCO)C(=O)Nc2cc1OC

InChI:

InChI=1/C16H20N2O5/c1-10(20)18(4-5-19)9-12-6-11-7-14(22-2)15(23-3)8-13(11)17-16(12)21/h6-8,19H,4-5,9H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2795 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.19694	SlogP: 0.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0671118	Sterimol/B1: 2.27538	Sterimol/B2: 2.78302	Sterimol/B3: 5.00462
Sterimol/B4: 7.22341	Sterimol/L: 15.2016

Surface and Volume Properties
Accessible surface: 561.776	Positive charged surface: 432.778	Negative charged surface: 128.998	Volume: 300.625
Hydrophobic surface: 410.377	Hydrophilic surface: 151.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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.