MMsINC Database Search


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

MMsINC code: MMs01503290

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1OCCC)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C21H25NO5/c1-3-12-26-18-11-10-17(13-19(18)25-4-2)21(24)27-15-20(23)22-14-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1814 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.66403	SlogP: 3.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0199267	Sterimol/B1: 1.969	Sterimol/B2: 3.61692	Sterimol/B3: 3.61972
Sterimol/B4: 10.6629	Sterimol/L: 21.9801

Surface and Volume Properties
Accessible surface: 730.758	Positive charged surface: 489.93	Negative charged surface: 240.829	Volume: 367.25
Hydrophobic surface: 580.588	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.