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MMsINC code: MMs03189521

Type: Neutral
Formula: C₁₈H₂₄O₆

SMILES:

OC1=CC(=O)C(C(OCC)=O)C(C1C(OCC)=O)C1CCC=CC1

InChI:

InChI=1/C18H24O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-6,10-11,14-16,19H,3-4,7-9H2,1-2H3/t11-,14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1611 kcal/mol

Physical Properties
Molecular Weight: 336.384 g/mol	logS: -3.26108	SlogP: 2.3421	Reactive groups: 1

Topological Properties
Globularity: 0.12913	Sterimol/B1: 2.82183	Sterimol/B2: 3.96274	Sterimol/B3: 4.27414
Sterimol/B4: 7.80524	Sterimol/L: 15.8434

Surface and Volume Properties
Accessible surface: 564.635	Positive charged surface: 375.358	Negative charged surface: 189.277	Volume: 316.625
Hydrophobic surface: 354.88	Hydrophilic surface: 209.755

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

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

MMs03189523
PUBCHEM-ZINC05012858