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MMsINC code: MMs03111622

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC(OCC)=O

InChI:

InChI=1/C16H18N2O5/c1-2-22-16(21)18-14(19)10-23-15(20)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9,17H,2,7-8,10H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2893 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.96381	SlogP: 1.91637	Reactive groups: 1

Topological Properties
Globularity: 0.0284988	Sterimol/B1: 3.1629	Sterimol/B2: 3.50473	Sterimol/B3: 4.38086
Sterimol/B4: 4.8933	Sterimol/L: 20.8462

Surface and Volume Properties
Accessible surface: 599.304	Positive charged surface: 388.663	Negative charged surface: 206.635	Volume: 295
Hydrophobic surface: 390.12	Hydrophilic surface: 209.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.