MMsINC Database Search


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

MMsINC code: MMs02469446

Type: Tautomer
Formula: C₁₅H₁₅NO₅

SMILES:

O1CCC(/C(/O)=C/C(=O)C(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C15H15NO5/c1-9-4-2-3-5-11(9)16-14(19)13(18)8-12(17)10-6-7-21-15(10)20/h2-5,8,10,17H,6-7H2,1H3,(H,16,19)/b12-8-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3671 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -2.77395	SlogP: 1.50762	Reactive groups: 1

Topological Properties
Globularity: 0.0298005	Sterimol/B1: 1.969	Sterimol/B2: 3.39493	Sterimol/B3: 4.04262
Sterimol/B4: 6.81669	Sterimol/L: 16.6443

Surface and Volume Properties
Accessible surface: 521.45	Positive charged surface: 306.061	Negative charged surface: 215.389	Volume: 263.125
Hydrophobic surface: 361.876	Hydrophilic surface: 159.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02469443
NCID-ZINC05504140