MMsINC Database Search


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MMsINC code: MMs01399639

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC(=O)NCc1cc(C(OC)=O)c(OC)cc1)c1ccccc1OC

InChI:

InChI=1/C19H21NO6/c1-23-15-9-8-13(10-14(15)19(22)25-3)11-20-18(21)12-26-17-7-5-4-6-16(17)24-2/h4-10H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.835 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.85822	SlogP: 2.452	Reactive groups: 0

Topological Properties
Globularity: 0.0756092	Sterimol/B1: 2.57417	Sterimol/B2: 4.74344	Sterimol/B3: 6.09849
Sterimol/B4: 7.08986	Sterimol/L: 18.6662

Surface and Volume Properties
Accessible surface: 668.661	Positive charged surface: 496.827	Negative charged surface: 171.834	Volume: 340.125
Hydrophobic surface: 558.639	Hydrophilic surface: 110.022

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.