MMsINC Database Search


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MMsINC code: MMs03069098

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)cccc2C(C)C

InChI:

InChI=1/C12H13NO2/c1-7(2)9-5-3-4-8-6-10(12(14)15)13-11(8)9/h3-7,13H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6909 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -3.24846	SlogP: 1.6548	Reactive groups: 0

Topological Properties
Globularity: 0.116135	Sterimol/B1: 2.3825	Sterimol/B2: 3.95135	Sterimol/B3: 4.91458
Sterimol/B4: 6.06012	Sterimol/L: 11.5273

Surface and Volume Properties
Accessible surface: 411.754	Positive charged surface: 220.559	Negative charged surface: 185.268	Volume: 201.875
Hydrophobic surface: 263.045	Hydrophilic surface: 148.709

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:

MMs03069097
PUBCHEM-ZINC03748654