MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01591239

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(OC(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C23H21NO4/c1-17(28-23(26)19-10-6-3-7-11-19)22(25)24-20-12-14-21(15-13-20)27-16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.808 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.90853	SlogP: 4.716	Reactive groups: 0

Topological Properties
Globularity: 0.0292067	Sterimol/B1: 2.29061	Sterimol/B2: 2.50921	Sterimol/B3: 4.15219
Sterimol/B4: 7.55998	Sterimol/L: 22.4392

Surface and Volume Properties
Accessible surface: 700.726	Positive charged surface: 388.716	Negative charged surface: 312.009	Volume: 366.625
Hydrophobic surface: 605.291	Hydrophilic surface: 95.435

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.