MMsINC Database Search


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MMsINC code: MMs01075584

Type: Ionized
Formula: C₁₁H₉N₂O₄-

SMILES:

O=C1N(NC(=O)c2c1cccc2)CCC(=O)[O-]

InChI:

InChI=1/C11H10N2O4/c14-9(15)5-6-13-11(17)8-4-2-1-3-7(8)10(16)12-13/h1-4H,5-6H2,(H,12,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.864 kcal/mol

Physical Properties
Molecular Weight: 233.203 g/mol	logS: -1.97012	SlogP: -1.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0463845	Sterimol/B1: 3.02293	Sterimol/B2: 3.17087	Sterimol/B3: 4.28679
Sterimol/B4: 4.54076	Sterimol/L: 13.7464

Surface and Volume Properties
Accessible surface: 416.978	Positive charged surface: 214.055	Negative charged surface: 202.923	Volume: 201
Hydrophobic surface: 218.184	Hydrophilic surface: 198.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01075583
CHEMSTAR-ZINC00523453