MMsINC Database Search


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

MMsINC code: MMs01979033

Type: Neutral
Formula: C₁₈H₁₁NO₄

SMILES:

O=C1c2c(n3c(C=CC=C3)c2C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H11NO4/c1-23-18(22)13-12-8-4-5-9-19(12)15-14(13)16(20)10-6-2-3-7-11(10)17(15)21/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4059 kcal/mol

Physical Properties
Molecular Weight: 305.289 g/mol	logS: -3.81059	SlogP: 2.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0169963	Sterimol/B1: 2.1555	Sterimol/B2: 2.44549	Sterimol/B3: 3.72834
Sterimol/B4: 9.7148	Sterimol/L: 13.7412

Surface and Volume Properties
Accessible surface: 504.484	Positive charged surface: 266.74	Negative charged surface: 237.744	Volume: 273.875
Hydrophobic surface: 400.621	Hydrophilic surface: 103.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.