MMsINC Database Search


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MMsINC code: MMs03340483

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1[nH]c(-c2ccccc2)c(c1)CC

InChI:

InChI=1/C13H13NO2/c1-2-9-8-11(13(15)16)14-12(9)10-6-4-3-5-7-10/h3-8,14H,2H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3513 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -3.28174	SlogP: 1.60757	Reactive groups: 0

Topological Properties
Globularity: 0.156887	Sterimol/B1: 2.28535	Sterimol/B2: 2.55085	Sterimol/B3: 4.53046
Sterimol/B4: 7.91275	Sterimol/L: 12.9901

Surface and Volume Properties
Accessible surface: 429.787	Positive charged surface: 239.982	Negative charged surface: 189.804	Volume: 212.875
Hydrophobic surface: 290.92	Hydrophilic surface: 138.867

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

MMs03340482
PUBCHEM-ZINC05667074