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MMsINC code: MMs01718041

Type: Ionized
Formula: C₂₂H₁₆NO₄-

SMILES:

o1c2c(nc1/C(=C/c1cc3c(cc(OC)cc3)cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C22H17NO4/c1-26-18-9-8-15-10-14(6-7-16(15)12-18)11-17(13-21(24)25)22-23-19-4-2-3-5-20(19)27-22/h2-12H,13H2,1H3,(H,24,25)/p-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0759 kcal/mol

Physical Properties
Molecular Weight: 358.373 g/mol	logS: -6.17005	SlogP: 3.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0405733	Sterimol/B1: 2.85851	Sterimol/B2: 4.20757	Sterimol/B3: 4.63514
Sterimol/B4: 4.92477	Sterimol/L: 20.3417

Surface and Volume Properties
Accessible surface: 627.005	Positive charged surface: 357.302	Negative charged surface: 258.775	Volume: 337.625
Hydrophobic surface: 510.356	Hydrophilic surface: 116.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01718040
ENAMINE-ZINC07001014