MMsINC Database Search


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MMsINC code: MMs03217191

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

Oc1cc(NC(CCC(=O)N)C(O)=O)ccc1O

InChI:

InChI=1/C11H14N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,13-15H,2,4H2,(H2,12,16)(H,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7157 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -0.81553	SlogP: 0.2284	Reactive groups: 0

Topological Properties
Globularity: 0.104006	Sterimol/B1: 2.80988	Sterimol/B2: 4.10478	Sterimol/B3: 4.70869
Sterimol/B4: 5.09218	Sterimol/L: 13.9199

Surface and Volume Properties
Accessible surface: 469.922	Positive charged surface: 298.285	Negative charged surface: 171.637	Volume: 223.5
Hydrophobic surface: 167.925	Hydrophilic surface: 301.997

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03217192
PUBCHEM-ZINC05161732