MMsINC Database Search


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MMsINC code: MMs02225120

Type: Neutral
Formula: C₂₂H₂₂O₉

SMILES:

O1C2CC(=O)C(C(=O)C)C(=O)C2(c2c1c(C(=O)C)c(OC(=O)C)c(C)c2OC(=
O)C)C

InChI:

InChI=1/C22H22O9/c1-8-18(29-11(4)25)16(10(3)24)20-17(19(8)30-12(5)26)22(6)14(31-20)7-13(27)15(9(2)23)21(22)28/h14-15H,7H2,1-6H3/t14-,15+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.122 kcal/mol

Physical Properties
Molecular Weight: 430.409 g/mol	logS: -3.66389	SlogP: 1.81402	Reactive groups: 0

Topological Properties
Globularity: 0.384311	Sterimol/B1: 3.60588	Sterimol/B2: 5.06276	Sterimol/B3: 5.29473
Sterimol/B4: 8.04168	Sterimol/L: 13.2735

Surface and Volume Properties
Accessible surface: 626.591	Positive charged surface: 365.243	Negative charged surface: 261.347	Volume: 376.625
Hydrophobic surface: 467.953	Hydrophilic surface: 158.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02225121
NCID-ZINC01563326