MMsINC Database Search


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MMsINC code: MMs03240385

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(C(=O)C(O)(C(C#N)=C)c1ccccc1)CC

InChI:

InChI=1/C13H13NO3/c1-3-17-12(15)13(16,10(2)9-14)11-7-5-4-6-8-11/h4-8,16H,2-3H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1125 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.77447	SlogP: 1.82858	Reactive groups: 0

Topological Properties
Globularity: 0.216605	Sterimol/B1: 2.75581	Sterimol/B2: 3.5428	Sterimol/B3: 5.04548
Sterimol/B4: 6.34816	Sterimol/L: 13.1672

Surface and Volume Properties
Accessible surface: 457.73	Positive charged surface: 259.471	Negative charged surface: 198.259	Volume: 228.125
Hydrophobic surface: 297.755	Hydrophilic surface: 159.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.