MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01490347

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1ccccc1C(OCC(=O)c1c(C(OCC)=O)c([nH]c1C)C)=O

InChI:

InChI=1/C19H21NO6/c1-5-25-19(23)17-12(3)20-11(2)16(17)14(21)10-26-18(22)13-8-6-7-9-15(13)24-4/h6-9,20H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.335 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.69518	SlogP: 2.85654	Reactive groups: 0

Topological Properties
Globularity: 0.0956897	Sterimol/B1: 2.44416	Sterimol/B2: 4.50174	Sterimol/B3: 4.61088
Sterimol/B4: 10.4225	Sterimol/L: 16.9499

Surface and Volume Properties
Accessible surface: 659.803	Positive charged surface: 421.52	Negative charged surface: 238.283	Volume: 340.875
Hydrophobic surface: 507.23	Hydrophilic surface: 152.573

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.