MMsINC Database Search


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MMsINC code: MMs02384860

Type: Neutral
Formula: C₁₈H₂₂O₈

SMILES:

O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCc1ccccc1

InChI:

InChI=1/C18H22O8/c1-11(19)24-15-10-23-18(22-9-14-7-5-4-6-8-14)17(26-13(3)21)16(15)25-12(2)20/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8927 kcal/mol

Physical Properties
Molecular Weight: 366.366 g/mol	logS: -2.91988	SlogP: 1.621	Reactive groups: 0

Topological Properties
Globularity: 0.190467	Sterimol/B1: 2.13577	Sterimol/B2: 4.27939	Sterimol/B3: 5.67419
Sterimol/B4: 8.13004	Sterimol/L: 16.4793

Surface and Volume Properties
Accessible surface: 636.381	Positive charged surface: 407.144	Negative charged surface: 229.237	Volume: 336.125
Hydrophobic surface: 531.454	Hydrophilic surface: 104.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.