MMsINC Database Search


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

MMsINC code: MMs01465298

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C19H17NO5/c1-22-14-3-4-15-13(10-23-17(15)8-14)7-19(21)20-9-12-2-5-16-18(6-12)25-11-24-16/h2-6,8,10H,7,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7924 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.81119	SlogP: 3.29537	Reactive groups: 0

Topological Properties
Globularity: 0.0237476	Sterimol/B1: 2.32241	Sterimol/B2: 3.09969	Sterimol/B3: 3.45614
Sterimol/B4: 7.55204	Sterimol/L: 19.8768

Surface and Volume Properties
Accessible surface: 605.118	Positive charged surface: 407.256	Negative charged surface: 194.601	Volume: 309.875
Hydrophobic surface: 481.246	Hydrophilic surface: 123.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.