MMsINC Database Search


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MMsINC code: MMs02386026

Type: Neutral
Formula: C₂₀H₁₂O₇

SMILES:

O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(O)c3O)c(O)c(O)cc1

InChI:

InChI=1/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.577 kcal/mol

Physical Properties
Molecular Weight: 364.309 g/mol	logS: -4.52596	SlogP: 3.3885	Reactive groups: 0

Topological Properties
Globularity: 0.239178	Sterimol/B1: 3.34766	Sterimol/B2: 4.52456	Sterimol/B3: 6.04763
Sterimol/B4: 8.25222	Sterimol/L: 12.3828

Surface and Volume Properties
Accessible surface: 548.004	Positive charged surface: 296.681	Negative charged surface: 251.322	Volume: 306.125
Hydrophobic surface: 309.42	Hydrophilic surface: 238.584

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.