MMsINC Database Search


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MMsINC code: MMs00484814

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)C(C)C

InChI:

InChI=1/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6537 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.18872	SlogP: 1.9795	Reactive groups: 0

Topological Properties
Globularity: 0.105275	Sterimol/B1: 2.32603	Sterimol/B2: 3.0956	Sterimol/B3: 4.57245
Sterimol/B4: 4.92634	Sterimol/L: 13.4587

Surface and Volume Properties
Accessible surface: 447.766	Positive charged surface: 281.282	Negative charged surface: 166.484	Volume: 216.875
Hydrophobic surface: 328.961	Hydrophilic surface: 118.805

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: no related molecules available.