MMsINC Database Search


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MMsINC code: MMs00021945

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7167 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -3.04691	SlogP: 2.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0135118	Sterimol/B1: 2.37584	Sterimol/B2: 2.37633	Sterimol/B3: 3.68374
Sterimol/B4: 4.20211	Sterimol/L: 16.8244

Surface and Volume Properties
Accessible surface: 471.248	Positive charged surface: 330.026	Negative charged surface: 141.222	Volume: 219.125
Hydrophobic surface: 348.312	Hydrophilic surface: 122.936

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.