MMsINC Database Search


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

MMsINC code: MMs00401450

Type: Tautomer
Formula: C₂₁H₂₁NO₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCOC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO4/c1-14-8-10-15(11-9-14)18-17(19(23)16-6-4-3-5-7-16)20(24)21(25)22(18)12-13-26-2/h3-11,18,24H,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8277 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.47916	SlogP: 3.31522	Reactive groups: 1

Topological Properties
Globularity: 0.157192	Sterimol/B1: 2.06826	Sterimol/B2: 3.96216	Sterimol/B3: 4.26919
Sterimol/B4: 9.74348	Sterimol/L: 15.1785

Surface and Volume Properties
Accessible surface: 599.174	Positive charged surface: 385.37	Negative charged surface: 213.804	Volume: 340.875
Hydrophobic surface: 491.949	Hydrophilic surface: 107.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00401449
ASINEX-ZINC04906467