MMsINC Database Search


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

MMsINC code: MMs02477256

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

Oc1c(C=O)c(cnc1C)\C=C/C(=O)[O-]

InChI:

InChI=1/C10H9NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h2-5,15H,1H3,(H,13,14)/p-1/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7753 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -0.81996	SlogP: -0.32878	Reactive groups: 1

Topological Properties
Globularity: 0.126151	Sterimol/B1: 3.46536	Sterimol/B2: 3.49915	Sterimol/B3: 3.79143
Sterimol/B4: 5.40663	Sterimol/L: 11.5402

Surface and Volume Properties
Accessible surface: 380.062	Positive charged surface: 224.423	Negative charged surface: 155.639	Volume: 181.125
Hydrophobic surface: 199.964	Hydrophilic surface: 180.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02477255
NCID-ZINC05574996