MMsINC Database Search


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MMsINC code: MMs00211238

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=O)c1ccc(N2CCCC2)cc1)C

InChI:

InChI=1/C12H15NO2/c1-15-12(14)10-4-6-11(7-5-10)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.976 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.2464	SlogP: 2.0734	Reactive groups: 0

Topological Properties
Globularity: 0.0380167	Sterimol/B1: 2.94332	Sterimol/B2: 2.99357	Sterimol/B3: 3.09303
Sterimol/B4: 4.46743	Sterimol/L: 13.8521

Surface and Volume Properties
Accessible surface: 432.301	Positive charged surface: 319.714	Negative charged surface: 112.588	Volume: 207.375
Hydrophobic surface: 375.535	Hydrophilic surface: 56.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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.