MMsINC Database Search


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

MMsINC code: MMs00848620

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C(=O)CNc1cc(ccc1)C(=O)[O-])CC

InChI:

InChI=1/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7407 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -2.14657	SlogP: 0.0251	Reactive groups: 1

Topological Properties
Globularity: 0.0114788	Sterimol/B1: 2.36968	Sterimol/B2: 2.40054	Sterimol/B3: 4.01498
Sterimol/B4: 4.83009	Sterimol/L: 16.2391

Surface and Volume Properties
Accessible surface: 451.681	Positive charged surface: 261.329	Negative charged surface: 190.352	Volume: 206.75
Hydrophobic surface: 278.899	Hydrophilic surface: 172.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00848619
CHEMDIV-ZINC00268364