MMsINC Database Search


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MMsINC code: MMs00848686

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O1C(CC2=C(c3c(OC12OC(=O)C)cc(OC(=O)CC)cc3)C)C

InChI:

InChI=1/C18H20O6/c1-5-17(20)21-13-6-7-14-11(3)15-8-10(2)22-18(15,23-12(4)19)24-16(14)9-13/h6-7,9-10H,5,8H2,1-4H3/t10-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3691 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -3.98682	SlogP: 3.1936	Reactive groups: 0

Topological Properties
Globularity: 0.0722356	Sterimol/B1: 3.18827	Sterimol/B2: 3.91072	Sterimol/B3: 5.0296
Sterimol/B4: 6.0813	Sterimol/L: 16.9727

Surface and Volume Properties
Accessible surface: 596.245	Positive charged surface: 377.845	Negative charged surface: 218.401	Volume: 311.625
Hydrophobic surface: 465.76	Hydrophilic surface: 130.485

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.