MMsINC Database Search


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MMsINC code: MMs00554761

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C(=O)CCCC(=O)Nc1cc(ccc1)C)CC#C

InChI:

InChI=1/C15H17NO3/c1-3-10-19-15(18)9-5-8-14(17)16-13-7-4-6-12(2)11-13/h1,4,6-7,11H,5,8-10H2,2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.294 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.35332	SlogP: 2.28023	Reactive groups: 1

Topological Properties
Globularity: 0.0170249	Sterimol/B1: 2.40409	Sterimol/B2: 2.47733	Sterimol/B3: 3.59026
Sterimol/B4: 5.36269	Sterimol/L: 20.136

Surface and Volume Properties
Accessible surface: 547.991	Positive charged surface: 322.641	Negative charged surface: 225.35	Volume: 263.5
Hydrophobic surface: 434.302	Hydrophilic surface: 113.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.