MMsINC Database Search


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MMsINC code: MMs03135525

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C(C)(C)C)C1C2C(CC(O)C1)C(=O)c1c(C2=O)c(O)ccc1O

InChI:

InChI=1/C18H22O6/c1-18(2,3)24-12-7-8(19)6-9-13(12)17(23)15-11(21)5-4-10(20)14(15)16(9)22/h4-5,8-9,12-13,19-21H,6-7H2,1-3H3/t8-,9-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.655 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.40671	SlogP: 2.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0813367	Sterimol/B1: 2.22279	Sterimol/B2: 3.23204	Sterimol/B3: 4.45655
Sterimol/B4: 7.28747	Sterimol/L: 13.8766

Surface and Volume Properties
Accessible surface: 522.772	Positive charged surface: 358.445	Negative charged surface: 164.326	Volume: 305.75
Hydrophobic surface: 314.167	Hydrophilic surface: 208.605

Pharmacophoric Properties
Hydrogen bond donors: 3	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.