MMsINC Database Search


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MMsINC code: MMs02110918

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

O=C1N(c2ccccc2C(=O)[O-])C(=O)CC1

InChI:

InChI=1/C11H9NO4/c13-9-5-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h1-4H,5-6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2442 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -2.01082	SlogP: -0.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0711269	Sterimol/B1: 3.15513	Sterimol/B2: 3.30489	Sterimol/B3: 3.60703
Sterimol/B4: 5.51216	Sterimol/L: 11.129

Surface and Volume Properties
Accessible surface: 386.702	Positive charged surface: 181.158	Negative charged surface: 205.544	Volume: 190
Hydrophobic surface: 246.093	Hydrophilic surface: 140.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02110917
KEYORGANICS-ZINC02571366