MMsINC Database Search


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

MMsINC code: MMs01642334

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1cc(ccc1)C)=O)cccc2

InChI:

InChI=1/C20H17NO4/c1-13-5-4-8-16(9-13)21-19(23)12-25-20(24)17-10-14-6-2-3-7-15(14)11-18(17)22/h2-11,22H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.359 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.75289	SlogP: 3.64932	Reactive groups: 0

Topological Properties
Globularity: 0.0155862	Sterimol/B1: 2.35958	Sterimol/B2: 4.02371	Sterimol/B3: 5.20785
Sterimol/B4: 5.21467	Sterimol/L: 19.1987

Surface and Volume Properties
Accessible surface: 607.873	Positive charged surface: 351.515	Negative charged surface: 246.137	Volume: 318.375
Hydrophobic surface: 484.895	Hydrophilic surface: 122.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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.