MMsINC Database Search


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MMsINC code: MMs00115601

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=Cc1c2c(n(c1)C(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4416 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.22932	SlogP: 3.1302	Reactive groups: 1

Topological Properties
Globularity: 0.120195	Sterimol/B1: 2.3729	Sterimol/B2: 4.38645	Sterimol/B3: 4.8756
Sterimol/B4: 6.06375	Sterimol/L: 10.9981

Surface and Volume Properties
Accessible surface: 400.324	Positive charged surface: 229.303	Negative charged surface: 164.8	Volume: 199.625
Hydrophobic surface: 286.909	Hydrophilic surface: 113.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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.