MMsINC Database Search


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

MMsINC code: MMs02658478

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1c2c(OC1)cc1c(c3cc(OC(=O)C)ccc3nc1)c2

InChI:

InChI=1/C16H11NO4/c1-9(18)21-11-2-3-14-13(5-11)12-6-16-15(19-8-20-16)4-10(12)7-17-14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4707 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.15992	SlogP: 3.042	Reactive groups: 0

Topological Properties
Globularity: 0.0202688	Sterimol/B1: 2.4102	Sterimol/B2: 2.80543	Sterimol/B3: 2.96163
Sterimol/B4: 7.12468	Sterimol/L: 14.6696

Surface and Volume Properties
Accessible surface: 489.699	Positive charged surface: 294.431	Negative charged surface: 178.662	Volume: 249
Hydrophobic surface: 370.443	Hydrophilic surface: 119.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.