MMsINC Database Search


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MMsINC code: MMs02264870

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1C(CCCC1C#N)c1ccccc1

InChI:

InChI=1/C13H13NO/c14-9-11-7-4-8-12(13(11)15)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-8H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.568 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.82727	SlogP: 2.66298	Reactive groups: 0

Topological Properties
Globularity: 0.160958	Sterimol/B1: 3.49542	Sterimol/B2: 3.73177	Sterimol/B3: 3.85712
Sterimol/B4: 4.68499	Sterimol/L: 12.0153

Surface and Volume Properties
Accessible surface: 406.759	Positive charged surface: 229.789	Negative charged surface: 176.97	Volume: 204.75
Hydrophobic surface: 313.384	Hydrophilic surface: 93.375

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

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.