MMsINC Database Search


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MMsINC code: MMs02392530

Type: Neutral
Formula: C₂₂H₂₀O₆

SMILES:

O(C)C1=CC(C=CC1=O)=C(c1cc(OC)c(O)cc1)c1cc(OC)c(O)cc1

InChI:

InChI=1/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.853 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -4.91989	SlogP: 3.40339	Reactive groups: 1

Topological Properties
Globularity: 0.276973	Sterimol/B1: 2.56015	Sterimol/B2: 6.22515	Sterimol/B3: 6.56643
Sterimol/B4: 6.85657	Sterimol/L: 14.0658

Surface and Volume Properties
Accessible surface: 624.313	Positive charged surface: 427.682	Negative charged surface: 193.381	Volume: 355.5
Hydrophobic surface: 451.596	Hydrophilic surface: 172.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.