MMsINC Database Search


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MMsINC code: MMs01971211

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

Oc1cc(ccc1)C(=O)N1CCCCC1

InChI:

InChI=1/C12H15NO2/c14-11-6-4-5-10(9-11)12(15)13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8555 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.81722	SlogP: 2.0183	Reactive groups: 0

Topological Properties
Globularity: 0.122524	Sterimol/B1: 2.4682	Sterimol/B2: 2.60282	Sterimol/B3: 3.9927
Sterimol/B4: 5.34829	Sterimol/L: 12.0493

Surface and Volume Properties
Accessible surface: 412.375	Positive charged surface: 282.411	Negative charged surface: 129.964	Volume: 204.75
Hydrophobic surface: 328.081	Hydrophilic surface: 84.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.