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MMsINC code: MMs00539857

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

o1c(ccc1\C=C(/C(=O)Nc1cc(C)c(cc1)C)\C#N)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C23H18N2O4/c1-14-3-8-19(11-15(14)2)25-22(26)18(13-24)12-20-9-10-21(29-20)16-4-6-17(7-5-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5758 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -7.31164	SlogP: 4.80732	Reactive groups: 0

Topological Properties
Globularity: 0.0114472	Sterimol/B1: 2.80811	Sterimol/B2: 3.43224	Sterimol/B3: 3.92613
Sterimol/B4: 6.4835	Sterimol/L: 21.827

Surface and Volume Properties
Accessible surface: 675.486	Positive charged surface: 363.241	Negative charged surface: 312.245	Volume: 368.5
Hydrophobic surface: 489.963	Hydrophilic surface: 185.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00539858
CHEMBLOCK-ZINC03668286