MMsINC Database Search


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

MMsINC code: MMs03493527

Type: Ionized
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C)c1c2c(cc(OC)c1O)C13C([NH+](C2)CC1)CC(OC)C=C3

InChI:

InChI=1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(22-2)16(20)17(12)23-3/h4-5,9,11,15,20H,6-8,10H2,1-3H3/p+1/t11-,15+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7315 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -2.25342	SlogP: 1.0593	Reactive groups: 0

Topological Properties
Globularity: 0.21304	Sterimol/B1: 2.28571	Sterimol/B2: 3.8143	Sterimol/B3: 5.42681
Sterimol/B4: 8.43221	Sterimol/L: 13.627

Surface and Volume Properties
Accessible surface: 552.125	Positive charged surface: 494.887	Negative charged surface: 57.2378	Volume: 309.625
Hydrophobic surface: 468.129	Hydrophilic surface: 83.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03493526
PUBCHEM-ZINC06017675