MMsINC Database Search


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MMsINC code: MMs02664226

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1cc(NC(=O)C(CC)C)ccc1C

InChI:

InChI=1/C12H17NO2/c1-4-8(2)12(15)13-10-6-5-9(3)11(14)7-10/h5-8,14H,4H2,1-3H3,(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8558 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.31161	SlogP: 2.68522	Reactive groups: 0

Topological Properties
Globularity: 0.0485735	Sterimol/B1: 2.30754	Sterimol/B2: 3.32285	Sterimol/B3: 4.09325
Sterimol/B4: 4.17963	Sterimol/L: 14.3052

Surface and Volume Properties
Accessible surface: 446.436	Positive charged surface: 298.224	Negative charged surface: 148.212	Volume: 214.75
Hydrophobic surface: 326.874	Hydrophilic surface: 119.562

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.