MMsINC Database Search


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MMsINC code: MMs01591126

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C23H19NO4/c1-27-23(26)19-9-4-18(5-10-19)16-28-21-11-6-17(7-12-21)8-13-22(25)20-3-2-14-24-15-20/h2-15H,16H2,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.09 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -4.90538	SlogP: 4.6097	Reactive groups: 1

Topological Properties
Globularity: 0.0185643	Sterimol/B1: 2.69128	Sterimol/B2: 4.30668	Sterimol/B3: 4.61767
Sterimol/B4: 5.64759	Sterimol/L: 23.7822

Surface and Volume Properties
Accessible surface: 682.975	Positive charged surface: 418.053	Negative charged surface: 264.922	Volume: 363.25
Hydrophobic surface: 582.374	Hydrophilic surface: 100.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.