MMsINC Database Search


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MMsINC code: MMs02546868

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(Nc1ccc(cc1)C)C

InChI:

InChI=1/C10H13NO2/c1-7-3-5-9(6-4-7)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2277 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.23876	SlogP: 0.54532	Reactive groups: 0

Topological Properties
Globularity: 0.0571934	Sterimol/B1: 2.866	Sterimol/B2: 3.24	Sterimol/B3: 3.25762
Sterimol/B4: 4.26876	Sterimol/L: 12.8746

Surface and Volume Properties
Accessible surface: 392.209	Positive charged surface: 218.17	Negative charged surface: 174.039	Volume: 179.75
Hydrophobic surface: 278.552	Hydrophilic surface: 113.657

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02546867
OAKWOOD-ZINC02578520