MMsINC Database Search


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MMsINC code: MMs02709392

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6735 kcal/mol

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

Topological Properties
Globularity: 0.105547	Sterimol/B1: 2.49547	Sterimol/B2: 2.88308	Sterimol/B3: 4.4172
Sterimol/B4: 5.87456	Sterimol/L: 14.3426

Surface and Volume Properties
Accessible surface: 450.388	Positive charged surface: 295.336	Negative charged surface: 155.052	Volume: 216.625
Hydrophobic surface: 362.856	Hydrophilic surface: 87.532

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.