MMsINC Database Search


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MMsINC code: MMs00109641

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C14H17NO2/c1-8(2)15-9(3)14(10(4)16)12-7-11(17)5-6-13(12)15/h5-8,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1511 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.48692	SlogP: 3.53432	Reactive groups: 0

Topological Properties
Globularity: 0.107319	Sterimol/B1: 2.15283	Sterimol/B2: 3.58551	Sterimol/B3: 3.66033
Sterimol/B4: 8.44063	Sterimol/L: 11.2865

Surface and Volume Properties
Accessible surface: 444.325	Positive charged surface: 266.172	Negative charged surface: 172.617	Volume: 236.125
Hydrophobic surface: 317.456	Hydrophilic surface: 126.869

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.