MMsINC Database Search


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

MMsINC code: MMs03068435

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1OC)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C21H23NO5/c1-4-26-14-7-8-17-15(11-14)16(12-20(23)24)21(22-17)13-6-9-18(27-5-2)19(10-13)25-3/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6838 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.90639	SlogP: 4.26797	Reactive groups: 0

Topological Properties
Globularity: 0.0273886	Sterimol/B1: 3.04173	Sterimol/B2: 3.34754	Sterimol/B3: 5.68425
Sterimol/B4: 6.49873	Sterimol/L: 20.2968

Surface and Volume Properties
Accessible surface: 666.513	Positive charged surface: 456.982	Negative charged surface: 205.983	Volume: 355.875
Hydrophobic surface: 494.632	Hydrophilic surface: 171.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03068436
PUBCHEM-ZINC03746383