MMsINC Database Search


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MMsINC code: MMs00085744

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

OC1CCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C13H15NO/c1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,12,14-15H,2-4H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5133 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.66005	SlogP: 2.94149	Reactive groups: 0

Topological Properties
Globularity: 0.0444231	Sterimol/B1: 2.8202	Sterimol/B2: 2.86824	Sterimol/B3: 3.15132
Sterimol/B4: 5.58879	Sterimol/L: 12.6676

Surface and Volume Properties
Accessible surface: 418.985	Positive charged surface: 283.633	Negative charged surface: 129.723	Volume: 205.625
Hydrophobic surface: 345.445	Hydrophilic surface: 73.54

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