MMsINC Database Search


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MMsINC code: MMs02668582

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(C)c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C12H17NO2/c1-3-5-12(15)13-11-7-4-6-10(8-11)9(2)14/h4,6-9,14H,3,5H2,1-2H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6064 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.40955	SlogP: 2.574	Reactive groups: 0

Topological Properties
Globularity: 0.0351747	Sterimol/B1: 2.85516	Sterimol/B2: 2.91241	Sterimol/B3: 3.10848
Sterimol/B4: 5.07176	Sterimol/L: 15.1455

Surface and Volume Properties
Accessible surface: 455.559	Positive charged surface: 306.27	Negative charged surface: 149.289	Volume: 217
Hydrophobic surface: 324.409	Hydrophilic surface: 131.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.