MMsINC Database Search


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MMsINC code: MMs02372305

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C(=O)\C=C\CCC#Cc1ccccc1C#CCC\C=C\C(OC)=O)C

InChI:

InChI=1/C22H22O4/c1-25-21(23)17-9-5-3-7-13-19-15-11-12-16-20(19)14-8-4-6-10-18-22(24)26-2/h9-12,15-18H,3-6H2,1-2H3/b17-9+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4468 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -5.79794	SlogP: 3.40842	Reactive groups: 0

Topological Properties
Globularity: 0.034063	Sterimol/B1: 2.1644	Sterimol/B2: 2.19674	Sterimol/B3: 3.6818
Sterimol/B4: 15.9649	Sterimol/L: 16.1386

Surface and Volume Properties
Accessible surface: 723.73	Positive charged surface: 477.732	Negative charged surface: 245.998	Volume: 366.875
Hydrophobic surface: 585.072	Hydrophilic surface: 138.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.