MMsINC Database Search


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MMsINC code: MMs00024167

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O(CCCC)c1ccc(cc1)C#N

InChI:

InChI=1/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4599 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.83039	SlogP: 2.73718	Reactive groups: 0

Topological Properties
Globularity: 0.0205015	Sterimol/B1: 2.37616	Sterimol/B2: 2.3768	Sterimol/B3: 3.76311
Sterimol/B4: 4.01183	Sterimol/L: 15.4325

Surface and Volume Properties
Accessible surface: 418.557	Positive charged surface: 264.232	Negative charged surface: 154.325	Volume: 191.25
Hydrophobic surface: 309.104	Hydrophilic surface: 109.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.