MMsINC Database Search


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MMsINC code: MMs03537270

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

Oc1c2c(cc(O)c1C(CCO)CO)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.1 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -2.14348	SlogP: 0.7427	Reactive groups: 0

Topological Properties
Globularity: 0.112413	Sterimol/B1: 3.4591	Sterimol/B2: 4.24049	Sterimol/B3: 4.5037
Sterimol/B4: 5.77086	Sterimol/L: 15.8047

Surface and Volume Properties
Accessible surface: 553.604	Positive charged surface: 363.716	Negative charged surface: 189.887	Volume: 305.125
Hydrophobic surface: 235.85	Hydrophilic surface: 317.754

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.