MMsINC Database Search


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MMsINC code: MMs03279375

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(CC)C(=O)/C(=C\Cc1ccccc1)/C#N

InChI:

InChI=1/C13H13NO2/c1-2-16-13(15)12(10-14)9-8-11-6-4-3-5-7-11/h3-7,9H,2,8H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3794 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.36152	SlogP: 2.24215	Reactive groups: 0

Topological Properties
Globularity: 0.0900907	Sterimol/B1: 2.87035	Sterimol/B2: 3.52832	Sterimol/B3: 3.93524
Sterimol/B4: 4.66497	Sterimol/L: 14.9656

Surface and Volume Properties
Accessible surface: 465.726	Positive charged surface: 276.887	Negative charged surface: 188.839	Volume: 219.75
Hydrophobic surface: 332.015	Hydrophilic surface: 133.711

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.