MMsINC Database Search


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MMsINC code: MMs03379302

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O1C2=C(c3c(cc(O)c(c3)CO)C1(C)C)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C20H16O7/c1-20(2)12-6-13(23)8(7-21)3-10(12)16-17(25)11-4-9(22)5-14(24)15(11)18(26)19(16)27-20/h3-6,21-24H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.34 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -3.97525	SlogP: 2.9292	Reactive groups: 1

Topological Properties
Globularity: 0.0533934	Sterimol/B1: 2.11237	Sterimol/B2: 2.91646	Sterimol/B3: 4.83851
Sterimol/B4: 9.09366	Sterimol/L: 14.8458

Surface and Volume Properties
Accessible surface: 566.604	Positive charged surface: 354.194	Negative charged surface: 212.41	Volume: 319.5
Hydrophobic surface: 269.924	Hydrophilic surface: 296.68

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.