MMsINC Database Search


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MMsINC code: MMs02703545

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(C(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO/c1-8(2)12(14)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5223 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.39059	SlogP: 3.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0621057	Sterimol/B1: 2.46184	Sterimol/B2: 3.06786	Sterimol/B3: 4.07654
Sterimol/B4: 5.18204	Sterimol/L: 12.7088

Surface and Volume Properties
Accessible surface: 400.764	Positive charged surface: 229.3	Negative charged surface: 165.217	Volume: 193.875
Hydrophobic surface: 294.868	Hydrophilic surface: 105.896

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

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Ions/Tautomers related molecules: no related molecules available.