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MMsINC code: MMs00735493

Type: Neutral
Formula: C₂₃H₁₅NO₃

SMILES:

O(CC#C)c1ccc2c(cccc2)c1\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C23H15NO3/c1-2-13-27-22-12-11-17-5-3-4-6-20(17)21(22)14-19(15-24)16-7-9-18(10-8-16)23(25)26/h1,3-12,14H,13H2,(H,25,26)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.226 kcal/mol

Physical Properties
Molecular Weight: 353.377 g/mol	logS: -6.83543	SlogP: 4.61419	Reactive groups: 0

Topological Properties
Globularity: 0.262812	Sterimol/B1: 2.2066	Sterimol/B2: 5.2645	Sterimol/B3: 6.46071
Sterimol/B4: 6.50667	Sterimol/L: 14.1562

Surface and Volume Properties
Accessible surface: 576.54	Positive charged surface: 281.39	Negative charged surface: 287.421	Volume: 341.125
Hydrophobic surface: 386.235	Hydrophilic surface: 190.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00735494
CHEMBRIDGE-ZINC02885164