MMsINC Database Search


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MMsINC code: MMs00550006

Type: Neutral
Formula: C₁₈H₁₂O₆

SMILES:

O(C(=O)C)c1c2c(ccc1)C(=O)c1c(C2=O)c(OC(=O)C)ccc1

InChI:

InChI=1/C18H12O6/c1-9(19)23-13-7-3-5-11-15(13)18(22)16-12(17(11)21)6-4-8-14(16)24-10(2)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7994 kcal/mol

Physical Properties
Molecular Weight: 324.288 g/mol	logS: -4.59204	SlogP: 2.3126	Reactive groups: 0

Topological Properties
Globularity: 0.0598141	Sterimol/B1: 3.12415	Sterimol/B2: 3.40435	Sterimol/B3: 4.86344
Sterimol/B4: 7.41157	Sterimol/L: 11.7893

Surface and Volume Properties
Accessible surface: 493.535	Positive charged surface: 262.037	Negative charged surface: 231.498	Volume: 283.75
Hydrophobic surface: 373.736	Hydrophilic surface: 119.799

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.