MMsINC Database Search


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MMsINC code: MMs00747270

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O(CCCOc1ccc(cc1OC)\C=C\C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C21H24O5/c1-4-6-16-7-9-18(20(13-16)23-2)25-11-5-12-26-19-10-8-17(15-22)14-21(19)24-3/h4,6-10,13-15H,5,11-12H2,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.555 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -5.01571	SlogP: 4.3973	Reactive groups: 1

Topological Properties
Globularity: 0.00619037	Sterimol/B1: 2.38178	Sterimol/B2: 2.38286	Sterimol/B3: 2.87224
Sterimol/B4: 8.96273	Sterimol/L: 20.7307

Surface and Volume Properties
Accessible surface: 695.7	Positive charged surface: 498.744	Negative charged surface: 196.956	Volume: 355.75
Hydrophobic surface: 591.42	Hydrophilic surface: 104.28

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.