MMsINC Database Search


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MMsINC code: MMs01742336

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4061 kcal/mol

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

Topological Properties
Globularity: 0.121434	Sterimol/B1: 3.39735	Sterimol/B2: 3.6137	Sterimol/B3: 4.42663
Sterimol/B4: 4.49957	Sterimol/L: 13.4955

Surface and Volume Properties
Accessible surface: 443.537	Positive charged surface: 234.9	Negative charged surface: 208.637	Volume: 223
Hydrophobic surface: 366.935	Hydrophilic surface: 76.602

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.