MMsINC Database Search


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

MMsINC code: MMs00835438

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(C)c1cc(cc(OC)c1O)CNCc1ccccc1OC

InChI:

InChI=1/C17H21NO4/c1-20-14-7-5-4-6-13(14)11-18-10-12-8-15(21-2)17(19)16(9-12)22-3/h4-9,18-19H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4351 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -2.68247	SlogP: 3.2406	Reactive groups: 0

Topological Properties
Globularity: 0.0857707	Sterimol/B1: 3.11959	Sterimol/B2: 3.54754	Sterimol/B3: 3.97519
Sterimol/B4: 8.18576	Sterimol/L: 14.7823

Surface and Volume Properties
Accessible surface: 589.47	Positive charged surface: 458.521	Negative charged surface: 130.949	Volume: 301.25
Hydrophobic surface: 501.702	Hydrophilic surface: 87.768

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

MMs00835439
CHEMDIV-ZINC00172122