MMsINC Database Search


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

MMsINC code: MMs01834745

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(ccc(OCC(=O)Nc3cc(ccc3)C(=O)C)c2C)C(=CC1=O)C

InChI:

InChI=1/C21H19NO5/c1-12-9-20(25)27-21-13(2)18(8-7-17(12)21)26-11-19(24)22-16-6-4-5-15(10-16)14(3)23/h4-10H,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.466 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.62095	SlogP: 3.53742	Reactive groups: 0

Topological Properties
Globularity: 0.0162875	Sterimol/B1: 2.45637	Sterimol/B2: 3.01781	Sterimol/B3: 3.87732
Sterimol/B4: 6.43143	Sterimol/L: 19.1062

Surface and Volume Properties
Accessible surface: 639.428	Positive charged surface: 371.873	Negative charged surface: 267.555	Volume: 341
Hydrophobic surface: 489.387	Hydrophilic surface: 150.041

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.