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MMsINC code: MMs00716816

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CCNC(C)c1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-10(11-6-4-3-5-7-11)13-9-8-12(14)15-2/h3-7,10,13H,8-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2584 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.74268	SlogP: 1.9958	Reactive groups: 1

Topological Properties
Globularity: 0.0782171	Sterimol/B1: 2.22781	Sterimol/B2: 2.39997	Sterimol/B3: 4.73118
Sterimol/B4: 5.67033	Sterimol/L: 15.6153

Surface and Volume Properties
Accessible surface: 465.701	Positive charged surface: 316.593	Negative charged surface: 149.108	Volume: 219
Hydrophobic surface: 391.65	Hydrophilic surface: 74.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00716817
CHEMBRIDGE-ZINC02810002