MMsINC Database Search


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MMsINC code: MMs00647022

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1c2c(ccc(OC(=O)c3ccc(OC)cc3)c2C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C20H16O6/c1-11-10-17(22)26-19-15(11)8-9-16(18(19)12(2)21)25-20(23)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.3 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -5.57811	SlogP: 3.4393	Reactive groups: 0

Topological Properties
Globularity: 0.0583126	Sterimol/B1: 2.2693	Sterimol/B2: 2.73456	Sterimol/B3: 4.56517
Sterimol/B4: 7.50124	Sterimol/L: 18.3203

Surface and Volume Properties
Accessible surface: 591.266	Positive charged surface: 346.197	Negative charged surface: 245.069	Volume: 320.25
Hydrophobic surface: 471.691	Hydrophilic surface: 119.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.