MMsINC Database Search


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

MMsINC code: MMs02333064

Type: Ionized
Formula: C₁₈H₂₂NO₅+

SMILES:

O1c2cc(ccc2OC1)CC([NH2+]CC(O)c1cc(O)c(O)cc1)C

InChI:

InChI=1/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/p+1/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1989 kcal/mol

Physical Properties
Molecular Weight: 332.376 g/mol	logS: -2.28623	SlogP: 1.14997	Reactive groups: 0

Topological Properties
Globularity: 0.0735011	Sterimol/B1: 2.30252	Sterimol/B2: 4.04175	Sterimol/B3: 4.11162
Sterimol/B4: 8.63266	Sterimol/L: 17.3714

Surface and Volume Properties
Accessible surface: 592.696	Positive charged surface: 404.639	Negative charged surface: 188.058	Volume: 317.75
Hydrophobic surface: 390.338	Hydrophilic surface: 202.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs02333063
NCID-ZINC01704227