MMsINC Database Search


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

MMsINC code: MMs03085026

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4cc(OC)c(OC)cc4-c(c23)c1O)C

InChI:

InChI=1/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.642 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -3.81525	SlogP: 1.84844	Reactive groups: 0

Topological Properties
Globularity: 0.0509173	Sterimol/B1: 2.20767	Sterimol/B2: 2.94398	Sterimol/B3: 3.54903
Sterimol/B4: 10.5601	Sterimol/L: 14.4765

Surface and Volume Properties
Accessible surface: 592.242	Positive charged surface: 507.082	Negative charged surface: 76.068	Volume: 335.125
Hydrophobic surface: 510.951	Hydrophilic surface: 81.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03085025
PUBCHEM-ZINC03947618