MMsINC Database Search


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

MMsINC code: MMs01493545

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(CC)c1cc(ccc1OCCC)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C22H27NO5/c1-4-12-27-19-11-10-18(13-20(19)26-5-2)22(25)28-15-21(24)23-14-17-8-6-16(3)7-9-17/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8312 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -5.13795	SlogP: 3.92212	Reactive groups: 0

Topological Properties
Globularity: 0.0171623	Sterimol/B1: 1.969	Sterimol/B2: 3.61712	Sterimol/B3: 3.61948
Sterimol/B4: 10.6325	Sterimol/L: 23.1343

Surface and Volume Properties
Accessible surface: 759.456	Positive charged surface: 515.305	Negative charged surface: 244.152	Volume: 386.75
Hydrophobic surface: 609.286	Hydrophilic surface: 150.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.