MMsINC Database Search


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MMsINC code: MMs00927346

Type: Neutral
Formula: C₁₉H₂₄O₈

SMILES:

O(CC)c1cc(ccc1O)C1C(C(OC)=O)C(O)(CC(=O)C1C(OC)=O)C

InChI:

InChI=1/C19H24O8/c1-5-27-13-8-10(6-7-11(13)20)14-15(17(22)25-3)12(21)9-19(2,24)16(14)18(23)26-4/h6-8,14-16,20,24H,5,9H2,1-4H3/t14-,15-,16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4113 kcal/mol

Physical Properties
Molecular Weight: 380.393 g/mol	logS: -2.12619	SlogP: 1.1767	Reactive groups: 0

Topological Properties
Globularity: 0.329653	Sterimol/B1: 3.45676	Sterimol/B2: 4.22802	Sterimol/B3: 6.50588
Sterimol/B4: 7.87297	Sterimol/L: 13.8614

Surface and Volume Properties
Accessible surface: 599.877	Positive charged surface: 441.868	Negative charged surface: 158.008	Volume: 344.625
Hydrophobic surface: 397.574	Hydrophilic surface: 202.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.