MMsINC Database Search


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MMsINC code: MMs01782999

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6718 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.4211	SlogP: 4.79672	Reactive groups: 0

Topological Properties
Globularity: 0.0574549	Sterimol/B1: 2.25498	Sterimol/B2: 3.84335	Sterimol/B3: 4.12527
Sterimol/B4: 7.73609	Sterimol/L: 20.1027

Surface and Volume Properties
Accessible surface: 660.277	Positive charged surface: 373.532	Negative charged surface: 280.94	Volume: 362.375
Hydrophobic surface: 542.628	Hydrophilic surface: 117.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.