MMsINC Database Search


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

MMsINC code: MMs01584755

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)Nc1ccccc1)C)=O)cccc2

InChI:

InChI=1/C20H17NO4/c1-13(19(23)21-16-9-3-2-4-10-16)25-20(24)17-11-14-7-5-6-8-15(14)12-18(17)22/h2-13,22H,1H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.163 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.60618	SlogP: 3.7294	Reactive groups: 0

Topological Properties
Globularity: 0.0396925	Sterimol/B1: 2.27436	Sterimol/B2: 2.80738	Sterimol/B3: 5.00303
Sterimol/B4: 7.42872	Sterimol/L: 17.9813

Surface and Volume Properties
Accessible surface: 603.721	Positive charged surface: 335.971	Negative charged surface: 257.393	Volume: 317.375
Hydrophobic surface: 478.342	Hydrophilic surface: 125.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.