MMsINC Database Search


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MMsINC code: MMs02358666

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C(NC(C(C(=O)[O-])C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H13NO5/c1-7(11(15)16)9(12(17)18)13-10(14)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7835 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.12728	SlogP: -2.0791	Reactive groups: 0

Topological Properties
Globularity: 0.103471	Sterimol/B1: 2.89805	Sterimol/B2: 3.05809	Sterimol/B3: 5.07216
Sterimol/B4: 5.60247	Sterimol/L: 12.1643

Surface and Volume Properties
Accessible surface: 442.508	Positive charged surface: 198.474	Negative charged surface: 244.034	Volume: 222.5
Hydrophobic surface: 251.731	Hydrophilic surface: 190.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02358665
NCID-ZINC01737940