MMsINC Database Search


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MMsINC code: MMs00114175

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)CC1Cc1ccc(cc1)C

InChI:

InChI=1/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.255 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.39125	SlogP: -0.33751	Reactive groups: 0

Topological Properties
Globularity: 0.0587756	Sterimol/B1: 2.9173	Sterimol/B2: 3.67018	Sterimol/B3: 3.88504
Sterimol/B4: 5.03738	Sterimol/L: 13.9973

Surface and Volume Properties
Accessible surface: 469.526	Positive charged surface: 260.946	Negative charged surface: 208.579	Volume: 242.25
Hydrophobic surface: 322.291	Hydrophilic surface: 147.235

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

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Parent related molecule:

MMs00114174
ASINEX-ZINC00302458