MMsINC Database Search


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MMsINC code: MMs02371292

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5883 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.65708	SlogP: 1.16739	Reactive groups: 0

Topological Properties
Globularity: 0.0342789	Sterimol/B1: 2.68592	Sterimol/B2: 3.37618	Sterimol/B3: 4.27094
Sterimol/B4: 5.62051	Sterimol/L: 14.028

Surface and Volume Properties
Accessible surface: 462.13	Positive charged surface: 273.462	Negative charged surface: 183.835	Volume: 226.125
Hydrophobic surface: 325.719	Hydrophilic surface: 136.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02371291
NCID-ZINC01848251