MMsINC Database Search


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MMsINC code: MMs00607753

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

o1cccc1C(CC#N)c1ccccc1OC

InChI:

InChI=1/C14H13NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6922 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.12361	SlogP: 3.33378	Reactive groups: 0

Topological Properties
Globularity: 0.321974	Sterimol/B1: 2.57285	Sterimol/B2: 2.79908	Sterimol/B3: 6.3472
Sterimol/B4: 7.10904	Sterimol/L: 11.2197

Surface and Volume Properties
Accessible surface: 453.572	Positive charged surface: 276.007	Negative charged surface: 177.564	Volume: 229.25
Hydrophobic surface: 381.723	Hydrophilic surface: 71.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.