MMsINC Database Search


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MMsINC code: MMs03239174

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)CCCc1ccc(N)cc1)C

InChI:

InChI=1/C11H15NO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3303 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.9461	SlogP: 1.76447	Reactive groups: 1

Topological Properties
Globularity: 0.0783534	Sterimol/B1: 2.15554	Sterimol/B2: 3.61704	Sterimol/B3: 3.63679
Sterimol/B4: 4.39276	Sterimol/L: 15.3557

Surface and Volume Properties
Accessible surface: 436.157	Positive charged surface: 314.053	Negative charged surface: 122.104	Volume: 197.875
Hydrophobic surface: 330.558	Hydrophilic surface: 105.599

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.