MMsINC Database Search


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MMsINC code: MMs00606732

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

o1c(ccc1COc1ccc(cc1OC)C(O)CC)C(OC)=O

InChI:

InChI=1/C17H20O6/c1-4-13(18)11-5-7-14(16(9-11)20-2)22-10-12-6-8-15(23-12)17(19)21-3/h5-9,13,18H,4,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2775 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -3.83976	SlogP: 3.4591	Reactive groups: 0

Topological Properties
Globularity: 0.0886245	Sterimol/B1: 3.13159	Sterimol/B2: 3.54746	Sterimol/B3: 6.03151
Sterimol/B4: 6.58796	Sterimol/L: 18.3611

Surface and Volume Properties
Accessible surface: 613.263	Positive charged surface: 428.186	Negative charged surface: 185.077	Volume: 304.25
Hydrophobic surface: 475.391	Hydrophilic surface: 137.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.