MMsINC Database Search


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

MMsINC code: MMs02172759

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

O1C(=Nc2c(cc(cc2)C)C1=O)\C=C\c1occc1

InChI:

InChI=1/C15H11NO3/c1-10-4-6-13-12(9-10)15(17)19-14(16-13)7-5-11-3-2-8-18-11/h2-9H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5046 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -5.24647	SlogP: 3.50182	Reactive groups: 0

Topological Properties
Globularity: 0.00461076	Sterimol/B1: 2.3705	Sterimol/B2: 2.51337	Sterimol/B3: 4.11271
Sterimol/B4: 4.61498	Sterimol/L: 16.8654

Surface and Volume Properties
Accessible surface: 484.301	Positive charged surface: 246.681	Negative charged surface: 237.621	Volume: 235.125
Hydrophobic surface: 402.765	Hydrophilic surface: 81.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.