MMsINC Database Search


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MMsINC code: MMs00347925

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

o1cccc1C1CC(=O)c2c(oc(C(OCCOC)=O)c2C)C1

InChI:

InChI=1/C17H18O6/c1-10-15-12(18)8-11(13-4-3-5-21-13)9-14(15)23-16(10)17(19)22-7-6-20-2/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7179 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.80041	SlogP: 2.89689	Reactive groups: 0

Topological Properties
Globularity: 0.0369828	Sterimol/B1: 1.98457	Sterimol/B2: 3.29877	Sterimol/B3: 3.54029
Sterimol/B4: 8.73393	Sterimol/L: 16.9087

Surface and Volume Properties
Accessible surface: 587.358	Positive charged surface: 397.963	Negative charged surface: 189.395	Volume: 295.25
Hydrophobic surface: 493.122	Hydrophilic surface: 94.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.