MMsINC Database Search


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

MMsINC code: MMs02328766

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cccc(OC)c1\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C18H17NO5/c1-23-15-9-6-10-16(24-2)13(15)11-14(18(21)22)19-17(20)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.229 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.96688	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.143762	Sterimol/B1: 2.76808	Sterimol/B2: 4.79755	Sterimol/B3: 5.50895
Sterimol/B4: 7.01799	Sterimol/L: 14.8827

Surface and Volume Properties
Accessible surface: 536.953	Positive charged surface: 353.783	Negative charged surface: 183.17	Volume: 308
Hydrophobic surface: 416.789	Hydrophilic surface: 120.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02328767
NCID-ZINC01698475