MMsINC Database Search


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MMsINC code: MMs03016959

Type: Ionized
Formula: C₁₁H₁₁N₂O₅-

SMILES:

OCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8302 kcal/mol

Physical Properties
Molecular Weight: 251.218 g/mol	logS: -1.82373	SlogP: -1.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0258898	Sterimol/B1: 2.4664	Sterimol/B2: 2.98796	Sterimol/B3: 5.42399
Sterimol/B4: 7.01491	Sterimol/L: 12.4912

Surface and Volume Properties
Accessible surface: 461.171	Positive charged surface: 245.514	Negative charged surface: 215.657	Volume: 220.875
Hydrophobic surface: 234.92	Hydrophilic surface: 226.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03016958
PUBCHEM-ZINC03581157