MMsINC Database Search


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

MMsINC code: MMs00601298

Type: Neutral
Formula: C₂₀H₁₂N₂O₄

SMILES:

o1c2c(nc1-c1cc(O)c(cc1O)-c1oc3c(n1)cccc3)cccc2

InChI:

InChI=1/C20H12N2O4/c23-15-10-12(20-22-14-6-2-4-8-18(14)26-20)16(24)9-11(15)19-21-13-5-1-3-7-17(13)25-19/h1-10,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5817 kcal/mol

Physical Properties
Molecular Weight: 344.326 g/mol	logS: -7.29232	SlogP: 4.7142	Reactive groups: 0

Topological Properties
Globularity: 0.00131214	Sterimol/B1: 2.16541	Sterimol/B2: 2.20653	Sterimol/B3: 3.36809
Sterimol/B4: 4.93022	Sterimol/L: 19.5258

Surface and Volume Properties
Accessible surface: 591.608	Positive charged surface: 342.724	Negative charged surface: 248.884	Volume: 305.75
Hydrophobic surface: 438.768	Hydrophilic surface: 152.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.