MMsINC Database Search


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MMsINC code: MMs01742337

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

o1cccc1C(Cc1ccccc1)CC#N

InChI:

InChI=1/C14H13NO/c15-9-8-13(14-7-4-10-16-14)11-12-5-2-1-3-6-12/h1-7,10,13H,8,11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0995 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.1347	SlogP: 3.51955	Reactive groups: 0

Topological Properties
Globularity: 0.091083	Sterimol/B1: 3.09479	Sterimol/B2: 3.54129	Sterimol/B3: 3.5723
Sterimol/B4: 4.01371	Sterimol/L: 13.5313

Surface and Volume Properties
Accessible surface: 421.385	Positive charged surface: 243.201	Negative charged surface: 178.184	Volume: 217
Hydrophobic surface: 373.512	Hydrophilic surface: 47.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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.