MMsINC Database Search


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MMsINC code: MMs00507737

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C(=C\C(=C\c2cc(OC)c(OC)cc2)\C1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20O6/c1-23-16-7-5-13(10-19(16)25-3)9-15-12-18(27-21(15)22)14-6-8-17(24-2)20(11-14)26-4/h5-12H,1-4H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.474 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.29186	SlogP: 3.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0266781	Sterimol/B1: 2.54043	Sterimol/B2: 2.8662	Sterimol/B3: 4.24551
Sterimol/B4: 7.34999	Sterimol/L: 19.6101

Surface and Volume Properties
Accessible surface: 648.795	Positive charged surface: 491.915	Negative charged surface: 156.879	Volume: 347.375
Hydrophobic surface: 568.168	Hydrophilic surface: 80.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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.