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MMsINC code: MMs03872644

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(/C(=O)Nc1cc(ccc1)C(O)=O)\C#N

InChI:

InChI=1/C23H18N2O4/c1-2-29-21-11-10-15(19-8-3-4-9-20(19)21)12-17(14-24)22(26)25-18-7-5-6-16(13-18)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.491 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.47252	SlogP: 4.48238	Reactive groups: 0

Topological Properties
Globularity: 0.0912711	Sterimol/B1: 2.35014	Sterimol/B2: 3.34632	Sterimol/B3: 4.0635
Sterimol/B4: 11.5064	Sterimol/L: 15.1141

Surface and Volume Properties
Accessible surface: 630.033	Positive charged surface: 362.129	Negative charged surface: 260.155	Volume: 363.25
Hydrophobic surface: 425.833	Hydrophilic surface: 204.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03872645
PUBCHEM-ZINC06844902