MMsINC Database Search


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MMsINC code: MMs01733521

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

o1c(ccc1C(OCC)=O)CC(=O)c1cc(CC)c(O)cc1O

InChI:

InChI=1/C17H18O6/c1-3-10-7-12(15(20)9-13(10)18)14(19)8-11-5-6-16(23-11)17(21)22-4-2/h5-7,9,18,20H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5366 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -4.08438	SlogP: 2.85524	Reactive groups: 0

Topological Properties
Globularity: 0.0882508	Sterimol/B1: 2.70428	Sterimol/B2: 3.36285	Sterimol/B3: 5.36065
Sterimol/B4: 5.74891	Sterimol/L: 17.2355

Surface and Volume Properties
Accessible surface: 594.704	Positive charged surface: 382.453	Negative charged surface: 212.252	Volume: 296.875
Hydrophobic surface: 390.028	Hydrophilic surface: 204.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.