MMsINC Database Search


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

MMsINC code: MMs01225603

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-14(15-7-5-4-6-8-15)20-19(21)12-10-16-9-11-17(22-2)13-18(16)23-3/h4-14H,1-3H3,(H,20,21)/b12-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2654 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.2327	SlogP: 3.6899	Reactive groups: 0

Topological Properties
Globularity: 0.0348195	Sterimol/B1: 2.17921	Sterimol/B2: 4.16148	Sterimol/B3: 5.17794
Sterimol/B4: 6.4947	Sterimol/L: 17.6025

Surface and Volume Properties
Accessible surface: 610.128	Positive charged surface: 401.815	Negative charged surface: 208.313	Volume: 316.875
Hydrophobic surface: 536.067	Hydrophilic surface: 74.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.