MMsINC Database Search


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MMsINC code: MMs02288845

Type: Neutral
Formula: C₁₉H₁₂O₈

SMILES:

O1c2c(ccc(O)c2)C(O)=C(CC=2C(Oc3c(ccc(O)c3)C=2O)=O)C1=O

InChI:

InChI=1/C19H12O8/c20-8-1-3-10-14(5-8)26-18(24)12(16(10)22)7-13-17(23)11-4-2-9(21)6-15(11)27-19(13)25/h1-6,20-23H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.952 kcal/mol

Physical Properties
Molecular Weight: 368.297 g/mol	logS: -4.47682	SlogP: 2.5643	Reactive groups: 0

Topological Properties
Globularity: 0.113944	Sterimol/B1: 3.0216	Sterimol/B2: 3.29754	Sterimol/B3: 5.14644
Sterimol/B4: 5.29961	Sterimol/L: 17.0171

Surface and Volume Properties
Accessible surface: 542.054	Positive charged surface: 324.079	Negative charged surface: 217.976	Volume: 306.125
Hydrophobic surface: 302.214	Hydrophilic surface: 239.84

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.