MMsINC Database Search


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MMsINC code: MMs03538362

Type: Neutral
Formula: C₁₈H₁₀O₈

SMILES:

O1C2Oc3c(C2(O)C=C1)c(O)c1c(c3)C(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C18H10O8/c19-7-1-2-8(20)12-11(7)14(21)6-5-9-13(16(23)10(6)15(12)22)18(24)3-4-25-17(18)26-9/h1-5,17,19-20,23-24H/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.397 kcal/mol

Physical Properties
Molecular Weight: 354.27 g/mol	logS: -3.09239	SlogP: 1.3403	Reactive groups: 0

Topological Properties
Globularity: 0.0489487	Sterimol/B1: 3.73384	Sterimol/B2: 3.90168	Sterimol/B3: 4.23027
Sterimol/B4: 5.00154	Sterimol/L: 14.4671

Surface and Volume Properties
Accessible surface: 511.202	Positive charged surface: 301.714	Negative charged surface: 209.487	Volume: 282.5
Hydrophobic surface: 252.176	Hydrophilic surface: 259.026

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.