MMsINC Database Search


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MMsINC code: MMs00329987

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O1c2c(N(CCC(=O)[O-])C(=O)C1C)cc(cc2)C

InChI:

InChI=1/C13H15NO4/c1-8-3-4-11-10(7-8)14(6-5-12(15)16)13(17)9(2)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1312 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.61954	SlogP: 0.24892	Reactive groups: 0

Topological Properties
Globularity: 0.0925604	Sterimol/B1: 2.63831	Sterimol/B2: 3.56758	Sterimol/B3: 4.04645
Sterimol/B4: 7.6206	Sterimol/L: 12.0405

Surface and Volume Properties
Accessible surface: 457.458	Positive charged surface: 268.65	Negative charged surface: 188.808	Volume: 232.375
Hydrophobic surface: 306.563	Hydrophilic surface: 150.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00329986
ASINEX-ZINC04385280