MMsINC Database Search


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

MMsINC code: MMs01722245

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1c2cc(ccc2OC1)C(NC(=O)COc1ccc(cc1)CCC(=O)C)C

InChI:

InChI=1/C21H23NO5/c1-14(23)3-4-16-5-8-18(9-6-16)25-12-21(24)22-15(2)17-7-10-19-20(11-17)27-13-26-19/h5-11,15H,3-4,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.861 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.9137	SlogP: 3.28857	Reactive groups: 1

Topological Properties
Globularity: 0.0336711	Sterimol/B1: 2.25633	Sterimol/B2: 2.48814	Sterimol/B3: 5.13701
Sterimol/B4: 6.29319	Sterimol/L: 22.9264

Surface and Volume Properties
Accessible surface: 682.604	Positive charged surface: 436.826	Negative charged surface: 245.778	Volume: 357.75
Hydrophobic surface: 519.453	Hydrophilic surface: 163.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.