MMsINC Database Search


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

MMsINC code: MMs01038551

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)COc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C20H21NO5/c1-3-14-8-10-15(11-9-14)25-13-19(22)21-12-18(20(23)24-2)26-17-7-5-4-6-16(17)21/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.983 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.92223	SlogP: 2.59497	Reactive groups: 0

Topological Properties
Globularity: 0.0212931	Sterimol/B1: 2.18893	Sterimol/B2: 3.84351	Sterimol/B3: 6.1378
Sterimol/B4: 6.79294	Sterimol/L: 18.0943

Surface and Volume Properties
Accessible surface: 634.843	Positive charged surface: 416.239	Negative charged surface: 218.604	Volume: 337.625
Hydrophobic surface: 530.581	Hydrophilic surface: 104.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.