MMsINC Database Search


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MMsINC code: MMs02499329

Type: Neutral
Formula: C₁₈H₁₂O₆

SMILES:

O=C1c2c(cc(C(OC)=O)c(c2)C(OC)=O)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1306 kcal/mol

Physical Properties
Molecular Weight: 324.288 g/mol	logS: -4.64846	SlogP: 2.0352	Reactive groups: 0

Topological Properties
Globularity: 0.0210703	Sterimol/B1: 2.56436	Sterimol/B2: 2.82798	Sterimol/B3: 3.22076
Sterimol/B4: 8.80563	Sterimol/L: 14.8059

Surface and Volume Properties
Accessible surface: 532.009	Positive charged surface: 343.517	Negative charged surface: 188.492	Volume: 285.5
Hydrophobic surface: 403.955	Hydrophilic surface: 128.054

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.