MMsINC Database Search


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MMsINC code: MMs00117433

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8554 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -1.9021	SlogP: 0.1881	Reactive groups: 0

Topological Properties
Globularity: 0.0197047	Sterimol/B1: 2.63642	Sterimol/B2: 3.02451	Sterimol/B3: 3.80354
Sterimol/B4: 4.65215	Sterimol/L: 16.2946

Surface and Volume Properties
Accessible surface: 469.809	Positive charged surface: 285.648	Negative charged surface: 184.161	Volume: 232.25
Hydrophobic surface: 317.946	Hydrophilic surface: 151.863

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:

MMs00117432
ASINEX-ZINC00317465