MMsINC Database Search


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MMsINC code: MMs03227386

Type: Neutral
Formula: C₂₃H₂₂O₃

SMILES:

O(CCCC)c1cc(ccc1)\C=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C23H22O3/c1-2-3-15-26-19-9-6-7-17(16-19)11-14-22(24)21-13-12-18-8-4-5-10-20(18)23(21)25/h4-14,16,25H,2-3,15H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.809 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -6.57402	SlogP: 5.6204	Reactive groups: 1

Topological Properties
Globularity: 0.00395276	Sterimol/B1: 2.39926	Sterimol/B2: 2.41091	Sterimol/B3: 3.75901
Sterimol/B4: 5.15483	Sterimol/L: 23.1697

Surface and Volume Properties
Accessible surface: 655.514	Positive charged surface: 379.686	Negative charged surface: 264.757	Volume: 352.75
Hydrophobic surface: 561.093	Hydrophilic surface: 94.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.