MMsINC Database Search


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

MMsINC code: MMs03143996

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C=O)CC

InChI:

InChI=1/C12H11NO3/c1-2-13-10-6-4-3-5-8(10)9(7-14)11(13)12(15)16/h3-7H,2H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2878 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.28488	SlogP: 1.1036	Reactive groups: 1

Topological Properties
Globularity: 0.0808566	Sterimol/B1: 2.19254	Sterimol/B2: 2.71419	Sterimol/B3: 3.82716
Sterimol/B4: 7.40434	Sterimol/L: 10.6939

Surface and Volume Properties
Accessible surface: 400.602	Positive charged surface: 203.637	Negative charged surface: 192.004	Volume: 200.125
Hydrophobic surface: 249.228	Hydrophilic surface: 151.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03143995
PUBCHEM-ZINC04636238