MMsINC Database Search


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MMsINC code: MMs03828420

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(=O)C(NCCC=C)c1ccccc1)C

InChI:

InChI=1/C13H17NO2/c1-3-4-10-14-12(13(15)16-2)11-8-6-5-7-9-11/h3,5-9,12,14H,1,4,10H2,2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4826 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.22515	SlogP: 2.1619	Reactive groups: 0

Topological Properties
Globularity: 0.109822	Sterimol/B1: 2.09339	Sterimol/B2: 3.46499	Sterimol/B3: 3.89303
Sterimol/B4: 8.02492	Sterimol/L: 13.9766

Surface and Volume Properties
Accessible surface: 483.787	Positive charged surface: 324.986	Negative charged surface: 158.801	Volume: 231.875
Hydrophobic surface: 396.736	Hydrophilic surface: 87.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.