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MMsINC code: MMs03951634

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(\C(=O)Nc1ccccc1C(O)=O)/C#N

InChI:

InChI=1/C24H18N2O4/c25-15-19(23(27)26-21-12-6-5-11-20(21)24(28)29)14-18-10-4-7-13-22(18)30-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,26,27)(H,28,29)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.696 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.03533	SlogP: 4.77588	Reactive groups: 0

Topological Properties
Globularity: 0.0330925	Sterimol/B1: 2.55102	Sterimol/B2: 3.573	Sterimol/B3: 3.63174
Sterimol/B4: 10.9679	Sterimol/L: 16.4213

Surface and Volume Properties
Accessible surface: 688.623	Positive charged surface: 370.445	Negative charged surface: 318.178	Volume: 378.75
Hydrophobic surface: 520.258	Hydrophilic surface: 168.365

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

MMs03951635
VITASM-ZINC02774272