MMsINC Database Search


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MMsINC code: MMs00430469

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1c(cccc1C)C

InChI:

InChI=1/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5737 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -1.84545	SlogP: 0.40624	Reactive groups: 0

Topological Properties
Globularity: 0.109743	Sterimol/B1: 2.28027	Sterimol/B2: 3.23957	Sterimol/B3: 3.79052
Sterimol/B4: 7.16758	Sterimol/L: 13.0616

Surface and Volume Properties
Accessible surface: 427.075	Positive charged surface: 235.756	Negative charged surface: 191.32	Volume: 223.125
Hydrophobic surface: 311.899	Hydrophilic surface: 115.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00430468
ASINEX-ZINC05001328