MMsINC Database Search


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MMsINC code: MMs00597201

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(CC)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C12H15NO2/c1-2-15-11-5-3-9(4-6-11)10-7-12(14)13-8-10/h3-6,10H,2,7-8H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3844 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.87539	SlogP: 1.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0681391	Sterimol/B1: 2.65411	Sterimol/B2: 3.4827	Sterimol/B3: 3.51648
Sterimol/B4: 4.69903	Sterimol/L: 14.1815

Surface and Volume Properties
Accessible surface: 433.882	Positive charged surface: 294.742	Negative charged surface: 139.14	Volume: 208.125
Hydrophobic surface: 317.791	Hydrophilic surface: 116.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.