MMsINC Database Search


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

MMsINC code: MMs03634136

Type: Ionized
Formula: C₂₀H₁₆NO₃-

SMILES:

Oc1ccc(cc1)CC(\N=C\c1c2c(ccc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C20H17NO3/c22-17-10-8-14(9-11-17)12-19(20(23)24)21-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11,13,19,22H,12H2,(H,23,24)/p-1/b21-13+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6364 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -5.08735	SlogP: 2.32547	Reactive groups: 0

Topological Properties
Globularity: 0.190793	Sterimol/B1: 2.32944	Sterimol/B2: 5.08419	Sterimol/B3: 5.54103
Sterimol/B4: 6.76462	Sterimol/L: 14.8207

Surface and Volume Properties
Accessible surface: 572.426	Positive charged surface: 292.561	Negative charged surface: 269.712	Volume: 310
Hydrophobic surface: 440.543	Hydrophilic surface: 131.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03634135
PUBCHEM-ZINC06244072