MMsINC Database Search


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MMsINC code: MMs02689885

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

o1c(C)c(-c2c(C(OCC)=O)c(oc2C)C)c(C(OCC)=O)c1C

InChI:

InChI=1/C18H22O6/c1-7-21-17(19)15-11(5)23-9(3)13(15)14-10(4)24-12(6)16(14)18(20)22-8-2/h7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0825 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -5.68	SlogP: 4.12668	Reactive groups: 0

Topological Properties
Globularity: 0.55541	Sterimol/B1: 2.14185	Sterimol/B2: 5.07018	Sterimol/B3: 5.31792
Sterimol/B4: 8.96996	Sterimol/L: 12.5285

Surface and Volume Properties
Accessible surface: 608.611	Positive charged surface: 385.318	Negative charged surface: 223.294	Volume: 327.625
Hydrophobic surface: 506.955	Hydrophilic surface: 101.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.