MMsINC Database Search


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MMsINC code: MMs01780749

Type: Neutral
Formula: C₁₉H₁₄O₉

SMILES:

O1C(O)c2c(c(O)c(c3OC(=O)c4c(Oc23)c(C=O)c(OC)cc4C)C)C1=O

InChI:

InChI=1/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.432 kcal/mol

Physical Properties
Molecular Weight: 386.312 g/mol	logS: -4.1474	SlogP: 2.41184	Reactive groups: 1

Topological Properties
Globularity: 0.0615607	Sterimol/B1: 2.1222	Sterimol/B2: 3.37821	Sterimol/B3: 3.7206
Sterimol/B4: 8.44557	Sterimol/L: 14.7115

Surface and Volume Properties
Accessible surface: 558.54	Positive charged surface: 361.492	Negative charged surface: 197.049	Volume: 316.625
Hydrophobic surface: 328.598	Hydrophilic surface: 229.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.