MMsINC Database Search


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

MMsINC code: MMs01580374

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(OC(=O)c2ccc(O)cc2)C)cc1

InChI:

InChI=1/C23H21NO5/c1-16(29-23(27)18-7-11-20(25)12-8-18)22(26)24-19-9-13-21(14-10-19)28-15-17-5-3-2-4-6-17/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.631 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.54658	SlogP: 4.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0245209	Sterimol/B1: 2.27174	Sterimol/B2: 2.40534	Sterimol/B3: 4.66935
Sterimol/B4: 7.61238	Sterimol/L: 22.6956

Surface and Volume Properties
Accessible surface: 715.682	Positive charged surface: 408.536	Negative charged surface: 307.146	Volume: 375.25
Hydrophobic surface: 567.187	Hydrophilic surface: 148.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.