MMsINC Database Search


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MMsINC code: MMs02709391

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(CC)C(=O)NCC)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-3-11(12(14)13-4-2)15-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3359 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.46402	SlogP: 1.9801	Reactive groups: 0

Topological Properties
Globularity: 0.103961	Sterimol/B1: 2.46635	Sterimol/B2: 2.84571	Sterimol/B3: 4.53652
Sterimol/B4: 5.66774	Sterimol/L: 14.4424

Surface and Volume Properties
Accessible surface: 449.701	Positive charged surface: 294.783	Negative charged surface: 154.917	Volume: 218.5
Hydrophobic surface: 359.574	Hydrophilic surface: 90.127

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.