MMsINC Database Search


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MMsINC code: MMs00122795

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)C2CCC=CC2)cc1

InChI:

InChI=1/C13H15NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h1-2,6-10,15H,3-5H2,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3928 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -1.91522	SlogP: 2.687	Reactive groups: 0

Topological Properties
Globularity: 0.0265668	Sterimol/B1: 2.68612	Sterimol/B2: 2.7484	Sterimol/B3: 3.10072
Sterimol/B4: 4.86538	Sterimol/L: 14.886

Surface and Volume Properties
Accessible surface: 441.58	Positive charged surface: 289.187	Negative charged surface: 152.393	Volume: 216.5
Hydrophobic surface: 328.67	Hydrophilic surface: 112.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.