MMsINC Database Search


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MMsINC code: MMs03152995

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1C(=C\C(=C\c2cc(OC)c(OC)c(OC)c2)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H20O5/c1-13-5-7-15(8-6-13)17-12-16(21(22)26-17)9-14-10-18(23-2)20(25-4)19(11-14)24-3/h5-12H,1-4H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.548 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.7154	SlogP: 4.00212	Reactive groups: 0

Topological Properties
Globularity: 0.0402749	Sterimol/B1: 2.72056	Sterimol/B2: 3.76499	Sterimol/B3: 4.19582
Sterimol/B4: 7.72395	Sterimol/L: 17.5635

Surface and Volume Properties
Accessible surface: 618.115	Positive charged surface: 431.642	Negative charged surface: 186.473	Volume: 339.75
Hydrophobic surface: 533.183	Hydrophilic surface: 84.932

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.