MMsINC Database Search


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MMsINC code: MMs02511328

Type: Neutral
Formula: C₂₃H₁₆O₈

SMILES:

Oc1c(-c2c3c(C(=O)c4c(cccc4O)C3=O)c(O)cc2C)c(O)cc(O)c1C(=O)C

InChI:

InChI=1/C23H16O8/c1-8-6-12(26)19-20(21(29)10-4-3-5-11(25)17(10)23(19)31)15(8)18-14(28)7-13(27)16(9(2)24)22(18)30/h3-7,25-28,30H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.055 kcal/mol

Physical Properties
Molecular Weight: 420.373 g/mol	logS: -5.28782	SlogP: 3.16802	Reactive groups: 0

Topological Properties
Globularity: 0.143115	Sterimol/B1: 2.82596	Sterimol/B2: 4.32639	Sterimol/B3: 4.74612
Sterimol/B4: 8.89526	Sterimol/L: 15.2659

Surface and Volume Properties
Accessible surface: 612.528	Positive charged surface: 357.13	Negative charged surface: 255.398	Volume: 358.125
Hydrophobic surface: 345.299	Hydrophilic surface: 267.229

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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.