MMsINC Database Search


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MMsINC code: MMs02739548

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H21NO4/c1-2-27-23(26)18-11-13-20(14-12-18)24-22(25)19-9-6-10-21(15-19)28-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.181 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.88209	SlogP: 4.961	Reactive groups: 0

Topological Properties
Globularity: 0.0212358	Sterimol/B1: 3.22036	Sterimol/B2: 4.0371	Sterimol/B3: 4.22628
Sterimol/B4: 5.85669	Sterimol/L: 23.6072

Surface and Volume Properties
Accessible surface: 705.17	Positive charged surface: 414.264	Negative charged surface: 290.906	Volume: 367.5
Hydrophobic surface: 595.032	Hydrophilic surface: 110.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.