MMsINC Database Search


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MMsINC code: MMs00858262

Type: Neutral
Formula: C₁₈H₁₈O₈

SMILES:

O1c2c(C(C)=C(CC(OCC)=O)C1=O)c(OC(=O)C)cc(OC(=O)C)c2

InChI:

InChI=1/C18H18O8/c1-5-23-16(21)8-13-9(2)17-14(25-11(4)20)6-12(24-10(3)19)7-15(17)26-18(13)22/h6-7H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.932 kcal/mol

Physical Properties
Molecular Weight: 362.334 g/mol	logS: -4.43533	SlogP: 2.1829	Reactive groups: 1

Topological Properties
Globularity: 0.04479	Sterimol/B1: 2.65826	Sterimol/B2: 4.21387	Sterimol/B3: 4.25611
Sterimol/B4: 6.85463	Sterimol/L: 18.5462

Surface and Volume Properties
Accessible surface: 608.994	Positive charged surface: 372.795	Negative charged surface: 236.199	Volume: 319
Hydrophobic surface: 428.648	Hydrophilic surface: 180.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.