MMsINC Database Search


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MMsINC code: MMs00328869

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1C)c(ccc2C)C

InChI:

InChI=1/C12H13NO2/c1-6-4-5-7(2)10-9(6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2685 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.85241	SlogP: 1.45666	Reactive groups: 0

Topological Properties
Globularity: 0.0337575	Sterimol/B1: 2.35688	Sterimol/B2: 2.43513	Sterimol/B3: 2.47042
Sterimol/B4: 8.66223	Sterimol/L: 10.469

Surface and Volume Properties
Accessible surface: 401.747	Positive charged surface: 211.812	Negative charged surface: 183.903	Volume: 198.375
Hydrophobic surface: 297.641	Hydrophilic surface: 104.106

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:

MMs00328868
ASINEX-ZINC04384264