MMsINC Database Search


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

MMsINC code: MMs02316366

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

O(C)c1cc2c3c(ccc2cc1)C(O)(CC(OC)=O)C(CC3)(C(OC)=O)C

InChI:

InChI=1/C21H24O6/c1-20(19(23)27-4)10-9-15-16-11-14(25-2)7-5-13(16)6-8-17(15)21(20,24)12-18(22)26-3/h5-8,11,24H,9-10,12H2,1-4H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.25 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -4.43976	SlogP: 3.03607	Reactive groups: 1

Topological Properties
Globularity: 0.143276	Sterimol/B1: 2.971	Sterimol/B2: 4.37497	Sterimol/B3: 5.78123
Sterimol/B4: 6.29304	Sterimol/L: 16.1957

Surface and Volume Properties
Accessible surface: 592.839	Positive charged surface: 447.093	Negative charged surface: 136.583	Volume: 347.25
Hydrophobic surface: 510.601	Hydrophilic surface: 82.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.