MMsINC Database Search


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MMsINC code: MMs00607752

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0747 kcal/mol

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

Topological Properties
Globularity: 0.278335	Sterimol/B1: 2.57132	Sterimol/B2: 3.44502	Sterimol/B3: 5.22595
Sterimol/B4: 7.16394	Sterimol/L: 10.9106

Surface and Volume Properties
Accessible surface: 457.248	Positive charged surface: 281.438	Negative charged surface: 175.81	Volume: 227.875
Hydrophobic surface: 381.871	Hydrophilic surface: 75.377

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.