MMsINC Database Search


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MMsINC code: MMs01226008

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)c1ccccc1N1CCCCC1

InChI:

InChI=1/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2207 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.03584	SlogP: 2.3751	Reactive groups: 0

Topological Properties
Globularity: 0.160909	Sterimol/B1: 3.47017	Sterimol/B2: 3.61073	Sterimol/B3: 3.63142
Sterimol/B4: 6.36589	Sterimol/L: 11.8309

Surface and Volume Properties
Accessible surface: 407.349	Positive charged surface: 283.476	Negative charged surface: 123.873	Volume: 205.125
Hydrophobic surface: 318.006	Hydrophilic surface: 89.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.