MMsINC Database Search


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

MMsINC code: MMs01494382

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C21H20O6/c1-11(2)16-9-17-13(7-20(24)27-19(17)6-12(16)3)10-26-21(25)15-5-4-14(22)8-18(15)23/h4-9,11,22-23H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.422 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.21104	SlogP: 3.68902	Reactive groups: 0

Topological Properties
Globularity: 0.0242644	Sterimol/B1: 3.5431	Sterimol/B2: 3.68041	Sterimol/B3: 5.41143
Sterimol/B4: 5.76508	Sterimol/L: 18.0972

Surface and Volume Properties
Accessible surface: 625.879	Positive charged surface: 366.046	Negative charged surface: 259.833	Volume: 343
Hydrophobic surface: 389.07	Hydrophilic surface: 236.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.