MMsINC Database Search


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

MMsINC code: MMs02176069

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1cc2c(cc1O)C1c3cc(O)c(OC)cc3CN(C1)C2

InChI:

InChI=1/C18H19NO4/c1-22-17-3-10-7-19-8-11-4-18(23-2)16(21)6-13(11)14(9-19)12(10)5-15(17)20/h3-6,14,20-21H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.744 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -2.58192	SlogP: 3.1089	Reactive groups: 0

Topological Properties
Globularity: 0.237522	Sterimol/B1: 2.13113	Sterimol/B2: 3.65473	Sterimol/B3: 5.26586
Sterimol/B4: 6.75443	Sterimol/L: 14.6353

Surface and Volume Properties
Accessible surface: 535.089	Positive charged surface: 429.383	Negative charged surface: 105.705	Volume: 295.25
Hydrophobic surface: 400.915	Hydrophilic surface: 134.174

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02176070
MDPI-ZINC01719374