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MMsINC code: MMs02145961

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

OC(=O)c1cc(cnc1)C#CCC1CCCCC1

InChI:

InChI=1/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5407 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.30803	SlogP: 3.10171	Reactive groups: 0

Topological Properties
Globularity: 0.0325368	Sterimol/B1: 3.15627	Sterimol/B2: 3.19988	Sterimol/B3: 3.31813
Sterimol/B4: 4.53417	Sterimol/L: 16.5875

Surface and Volume Properties
Accessible surface: 496.882	Positive charged surface: 357.775	Negative charged surface: 139.107	Volume: 250.875
Hydrophobic surface: 372.951	Hydrophilic surface: 123.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02145962
MAYBRIDGE-ZINC00170692