MMsINC Database Search


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

MMsINC code: MMs00083058

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

O1c2c(N(CCC(=O)[O-])C1=O)cc(cc2)C

InChI:

InChI=1/C11H11NO4/c1-7-2-3-9-8(6-7)12(11(15)16-9)5-4-10(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4704 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.6685	SlogP: 0.45382	Reactive groups: 0

Topological Properties
Globularity: 0.0706708	Sterimol/B1: 2.16808	Sterimol/B2: 2.78146	Sterimol/B3: 3.25624
Sterimol/B4: 6.89611	Sterimol/L: 11.4786

Surface and Volume Properties
Accessible surface: 413.274	Positive charged surface: 218.699	Negative charged surface: 194.575	Volume: 196.625
Hydrophobic surface: 249.436	Hydrophilic surface: 163.838

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:

MMs00083057
ASINEX-ZINC00153916