MMsINC Database Search


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

OTAVA-ZINC01993084

MMsINC code: MMs02579171

Type: Ionized
Formula: C₂₅H₂₀NO₅-

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\c2ccc(cc2)C(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO5/c1-3-30-20-12-13-23-21(14-20)22(26-18-8-4-17(5-9-18)25(27)28)15-24(31-23)16-6-10-19(29-2)11-7-16/h4-15H,3H2,1-2H3,(H,27,28)/p-1/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1715 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.437 g/mol	logS: -7.12494	SlogP: 4.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0463208	Sterimol/B1: 3.37163	Sterimol/B2: 3.94143	Sterimol/B3: 5.25709
Sterimol/B4: 8.88773	Sterimol/L: 19.5812

Surface and Volume Properties
Accessible surface: 721.472	Positive charged surface: 442.212	Negative charged surface: 279.261	Volume: 395.875
Hydrophobic surface: 586.577	Hydrophilic surface: 134.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02579170
OTAVA-ZINC01993084