MMsINC Database Search


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MMsINC code: MMs00147409

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C23H19NO4/c1-16(21(25)17-8-4-2-5-9-17)28-23(27)19-12-14-20(15-13-19)24-22(26)18-10-6-3-7-11-18/h2-16H,1H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.225 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.16306	SlogP: 4.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0186762	Sterimol/B1: 2.38209	Sterimol/B2: 2.44163	Sterimol/B3: 4.75733
Sterimol/B4: 5.50338	Sterimol/L: 22.7306

Surface and Volume Properties
Accessible surface: 666.441	Positive charged surface: 348.181	Negative charged surface: 318.26	Volume: 359.25
Hydrophobic surface: 548.357	Hydrophilic surface: 118.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.