MMsINC Database Search


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

MMsINC code: MMs02262657

Type: Neutral
Formula: C₂₀H₁₄NO₄+

SMILES:

O1c2c(OC1)cc1c(c3c([n+](c1)C)c1c(cc4OCOc4c1)cc3)c2

InChI:

InChI=1/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.747 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.509	SlogP: 3.7873	Reactive groups: 0

Topological Properties
Globularity: 0.0241192	Sterimol/B1: 2.40561	Sterimol/B2: 2.56347	Sterimol/B3: 3.9511
Sterimol/B4: 7.56428	Sterimol/L: 17.6667

Surface and Volume Properties
Accessible surface: 527.036	Positive charged surface: 356.785	Negative charged surface: 146.827	Volume: 296.125
Hydrophobic surface: 376.578	Hydrophilic surface: 150.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Ions/Tautomers related molecules: no related molecules available.