MMsINC Database Search


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

MMsINC code: MMs02975992

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CC)c1ccccc1\C=C(/NC(=O)c1ccccc1)\C(OC)=O

InChI:

InChI=1/C19H19NO4/c1-3-24-17-12-8-7-11-15(17)13-16(19(22)23-2)20-18(21)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.346 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.65604	SlogP: 3.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0482827	Sterimol/B1: 3.02474	Sterimol/B2: 3.3625	Sterimol/B3: 5.32433
Sterimol/B4: 7.66576	Sterimol/L: 16.369

Surface and Volume Properties
Accessible surface: 591.514	Positive charged surface: 379.123	Negative charged surface: 212.391	Volume: 318.25
Hydrophobic surface: 503.35	Hydrophilic surface: 88.164

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.