MMsINC Database Search


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MMsINC code: MMs00144477

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O(C(=O)c1c2c(c(cc1)C(OC)=O)c(ccc2C(OC)=O)C(OC)=O)C

InChI:

InChI=1/C18H16O8/c1-23-15(19)9-5-6-11(17(21)25-3)14-12(18(22)26-4)8-7-10(13(9)14)16(20)24-2/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.699 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -4.78968	SlogP: 1.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0512004	Sterimol/B1: 2.41712	Sterimol/B2: 3.1588	Sterimol/B3: 4.42204
Sterimol/B4: 6.53715	Sterimol/L: 13.938

Surface and Volume Properties
Accessible surface: 552.697	Positive charged surface: 394.831	Negative charged surface: 146.48	Volume: 308.125
Hydrophobic surface: 458.538	Hydrophilic surface: 94.159

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.