MMsINC Database Search


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

MMsINC code: MMs02270121

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(NC(C)c2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C18H23NO4/c1-12(13-6-8-15(20-2)9-7-13)19-14-10-16(21-3)18(23-5)17(11-14)22-4/h6-12,19H,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.237 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.47797	SlogP: 3.9896	Reactive groups: 0

Topological Properties
Globularity: 0.0476143	Sterimol/B1: 2.19193	Sterimol/B2: 4.22367	Sterimol/B3: 4.84808
Sterimol/B4: 7.6279	Sterimol/L: 18.1063

Surface and Volume Properties
Accessible surface: 601.642	Positive charged surface: 475.87	Negative charged surface: 125.772	Volume: 320.125
Hydrophobic surface: 544.563	Hydrophilic surface: 57.079

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

Ions/Tautomers related molecules: no related molecules available.