MMsINC Database Search


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

MMsINC code: MMs03238140

Type: Tautomer
Formula: C₂₁H₂₇NO₇

SMILES:

O(C(=O)CCC(=O)\C(=C(\O)/CCC(=O)NCCc1ccccc1)\CC(OC)=O)C

InChI:

InChI=1/C21H27NO7/c1-28-20(26)11-9-18(24)16(14-21(27)29-2)17(23)8-10-19(25)22-13-12-15-6-4-3-5-7-15/h3-7,23H,8-14H2,1-2H3,(H,22,25)/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8569 kcal/mol

Physical Properties
Molecular Weight: 405.447 g/mol	logS: -2.33926	SlogP: 2.02297	Reactive groups: 1

Topological Properties
Globularity: 0.0547555	Sterimol/B1: 2.5049	Sterimol/B2: 3.20455	Sterimol/B3: 6.14213
Sterimol/B4: 7.38773	Sterimol/L: 23.5203

Surface and Volume Properties
Accessible surface: 742.433	Positive charged surface: 519.13	Negative charged surface: 223.303	Volume: 388.625
Hydrophobic surface: 560.147	Hydrophilic surface: 182.286

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:

Parent related molecule:

MMs03238137
PUBCHEM-ZINC05315717