MMsINC Database Search


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MMsINC code: MMs02178470

Type: Neutral
Formula: C₁₈H₂₂O₈

SMILES:

O(C(COC(=O)C)c1cc(ccc1)C(OC(=O)C)COC(=O)C)C(=O)C

InChI:

InChI=1/C18H22O8/c1-11(19)23-9-17(25-13(3)21)15-6-5-7-16(8-15)18(26-14(4)22)10-24-12(2)20/h5-8,17-18H,9-10H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1382 kcal/mol

Physical Properties
Molecular Weight: 366.366 g/mol	logS: -2.99412	SlogP: 2.2122	Reactive groups: 0

Topological Properties
Globularity: 0.079382	Sterimol/B1: 2.21793	Sterimol/B2: 2.95531	Sterimol/B3: 5.40969
Sterimol/B4: 9.00574	Sterimol/L: 16.536

Surface and Volume Properties
Accessible surface: 683.978	Positive charged surface: 421.347	Negative charged surface: 262.63	Volume: 342.25
Hydrophobic surface: 527.263	Hydrophilic surface: 156.715

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

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.