MMsINC Database Search


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MMsINC code: MMs03367340

Type: Neutral
Formula: C₂₀H₁₂O₅

SMILES:

O1C2(c3c(Oc4c2c(O)ccc4)cccc3O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H12O5/c21-13-7-3-9-15-17(13)20(18-14(22)8-4-10-16(18)24-15)12-6-2-1-5-11(12)19(23)25-20/h1-10,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6604 kcal/mol

Physical Properties
Molecular Weight: 332.311 g/mol	logS: -5.24986	SlogP: 3.9773	Reactive groups: 0

Topological Properties
Globularity: 0.336157	Sterimol/B1: 2.12883	Sterimol/B2: 3.36423	Sterimol/B3: 6.03399
Sterimol/B4: 9.17242	Sterimol/L: 11.6189

Surface and Volume Properties
Accessible surface: 506.211	Positive charged surface: 258.328	Negative charged surface: 247.883	Volume: 290.5
Hydrophobic surface: 407.395	Hydrophilic surface: 98.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.