MMsINC Database Search


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MMsINC code: MMs00090819

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

Oc1cc2c(n(C)c(C)c2C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.313 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.8325	SlogP: 2.75412	Reactive groups: 0

Topological Properties
Globularity: 0.0743314	Sterimol/B1: 3.07991	Sterimol/B2: 3.38276	Sterimol/B3: 4.11023
Sterimol/B4: 6.02984	Sterimol/L: 10.6949

Surface and Volume Properties
Accessible surface: 411.24	Positive charged surface: 249.011	Negative charged surface: 158.185	Volume: 202.375
Hydrophobic surface: 320.413	Hydrophilic surface: 90.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.