MMsINC Database Search


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

MMsINC code: MMs00401456

Type: Tautomer
Formula: C₂₁H₂₁NO₄

SMILES:

O=C1/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/h3-11,18,23H,12-13H2,1-2H3/b19-17+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5398 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.47916	SlogP: 3.15862	Reactive groups: 1

Topological Properties
Globularity: 0.174545	Sterimol/B1: 2.00975	Sterimol/B2: 3.81106	Sterimol/B3: 4.05075
Sterimol/B4: 12.2672	Sterimol/L: 14.5338

Surface and Volume Properties
Accessible surface: 614.503	Positive charged surface: 407.14	Negative charged surface: 207.363	Volume: 343.625
Hydrophobic surface: 524.813	Hydrophilic surface: 89.69

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:

MMs00401454
ASINEX-ZINC04906469