MMsINC Database Search


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MMsINC code: MMs02318502

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O(C)c1cc2c(n(C)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C13H15NO3/c1-8-10(7-13(15)16)11-6-9(17-3)4-5-12(11)14(8)2/h4-6H,7H2,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5138 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.22388	SlogP: 1.14689	Reactive groups: 0

Topological Properties
Globularity: 0.0480205	Sterimol/B1: 2.44261	Sterimol/B2: 3.43335	Sterimol/B3: 4.39095
Sterimol/B4: 5.8361	Sterimol/L: 12.7274

Surface and Volume Properties
Accessible surface: 443.683	Positive charged surface: 286.262	Negative charged surface: 152.702	Volume: 225.875
Hydrophobic surface: 348.83	Hydrophilic surface: 94.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02318501
NCID-ZINC01685319