MMsINC Database Search


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

MMsINC code: MMs02590418

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

Oc1c(cc(cc1C)C)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H15NO4/c1-11-8-12(2)17(20)15(9-11)16(19)7-6-13-4-3-5-14(10-13)18(21)22/h3-10,20H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2533 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.02618	SlogP: 3.81334	Reactive groups: 1

Topological Properties
Globularity: 0.00592705	Sterimol/B1: 1.969	Sterimol/B2: 2.39919	Sterimol/B3: 2.50386
Sterimol/B4: 7.41585	Sterimol/L: 17.4897

Surface and Volume Properties
Accessible surface: 542.911	Positive charged surface: 262.744	Negative charged surface: 280.168	Volume: 279.875
Hydrophobic surface: 396.237	Hydrophilic surface: 146.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.