MMsINC Database Search


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MMsINC code: MMs00716257

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C12H17NO2/c1-3-4-5-10-6-8-11(9-7-10)13-12(14)15-2/h6-9H,3-5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8825 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -3.68337	SlogP: 3.20747	Reactive groups: 0

Topological Properties
Globularity: 0.0417867	Sterimol/B1: 2.09219	Sterimol/B2: 2.84131	Sterimol/B3: 4.1223
Sterimol/B4: 4.72632	Sterimol/L: 16.784

Surface and Volume Properties
Accessible surface: 464.258	Positive charged surface: 337.826	Negative charged surface: 126.432	Volume: 216.625
Hydrophobic surface: 375.485	Hydrophilic surface: 88.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.