MMsINC Database Search


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MMsINC code: MMs02449839

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

O1c2c3c(COC3=O)c(C)c(OC)c2CCC1(CCC(O)=O)C

InChI:

InChI=1/C17H20O6/c1-9-11-8-22-16(20)13(11)15-10(14(9)21-3)4-6-17(2,23-15)7-5-12(18)19/h4-8H2,1-3H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8973 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -2.94262	SlogP: 2.88889	Reactive groups: 0

Topological Properties
Globularity: 0.0712246	Sterimol/B1: 3.14437	Sterimol/B2: 3.47005	Sterimol/B3: 5.08548
Sterimol/B4: 5.48442	Sterimol/L: 14.9225

Surface and Volume Properties
Accessible surface: 528.123	Positive charged surface: 366.569	Negative charged surface: 161.554	Volume: 293.625
Hydrophobic surface: 329.48	Hydrophilic surface: 198.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02449840
NCID-ZINC05217461