MMsINC Database Search


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

MMsINC code: MMs01624443

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC=C)c1ccc(cc1)\C=C\C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H19NO4/c1-3-14-25-18-11-4-15(5-12-18)6-13-19(22)21-17-9-7-16(8-10-17)20(23)24-2/h3-13H,1,14H2,2H3,(H,21,22)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3074 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.78903	SlogP: 3.6899	Reactive groups: 0

Topological Properties
Globularity: 0.00718971	Sterimol/B1: 2.4319	Sterimol/B2: 2.97436	Sterimol/B3: 3.34045
Sterimol/B4: 5.22652	Sterimol/L: 23.7319

Surface and Volume Properties
Accessible surface: 655	Positive charged surface: 390.827	Negative charged surface: 264.173	Volume: 331.25
Hydrophobic surface: 500.871	Hydrophilic surface: 154.129

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

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.