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MMsINC code: MMs03400906

Type: Neutral
Formula: C₁₇H₂₂O₆

SMILES:

O(C(=O)c1ccccc1C(OC)=O)CC(CCCC)C(OC)=O

InChI:

InChI=1/C17H22O6/c1-4-5-8-12(15(18)21-2)11-23-17(20)14-10-7-6-9-13(14)16(19)22-3/h6-7,9-10,12H,4-5,8,11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0027 kcal/mol

Physical Properties
Molecular Weight: 322.357 g/mol	logS: -4.18586	SlogP: 2.6094	Reactive groups: 0

Topological Properties
Globularity: 0.0352161	Sterimol/B1: 2.52467	Sterimol/B2: 4.24855	Sterimol/B3: 4.5194
Sterimol/B4: 6.96937	Sterimol/L: 16.6056

Surface and Volume Properties
Accessible surface: 608.57	Positive charged surface: 451.005	Negative charged surface: 157.566	Volume: 313.25
Hydrophobic surface: 509.883	Hydrophilic surface: 98.687

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.