MMsINC Database Search


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MMsINC code: MMs03380232

Type: Neutral
Formula: C₁₇H₂₂O₆

SMILES:

O1CC12C1OC3C=C(C)C(=O)CC3(CO)C2(CC1OC(=O)C)C

InChI:

InChI=1/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3/t12-,13-,14-,15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.007 kcal/mol

Physical Properties
Molecular Weight: 322.357 g/mol	logS: -1.85097	SlogP: 0.7623	Reactive groups: 1

Topological Properties
Globularity: 0.28851	Sterimol/B1: 3.14727	Sterimol/B2: 3.21046	Sterimol/B3: 4.74824
Sterimol/B4: 7.73713	Sterimol/L: 12.2093

Surface and Volume Properties
Accessible surface: 502.576	Positive charged surface: 316.772	Negative charged surface: 185.803	Volume: 292.25
Hydrophobic surface: 352.837	Hydrophilic surface: 149.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.