MMsINC Database Search


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MMsINC code: MMs02857114

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(CC)C(=O)\C=C\c1ccccc1-c1ccccc1\C=C\C(OCC)=O

InChI:

InChI=1/C22H22O4/c1-3-25-21(23)15-13-17-9-5-7-11-19(17)20-12-8-6-10-18(20)14-16-22(24)26-4-2/h5-16H,3-4H2,1-2H3/b15-13+,16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3555 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.24078	SlogP: 4.5062	Reactive groups: 0

Topological Properties
Globularity: 0.349394	Sterimol/B1: 2.41785	Sterimol/B2: 5.08611	Sterimol/B3: 6.19727
Sterimol/B4: 11.9875	Sterimol/L: 12.7413

Surface and Volume Properties
Accessible surface: 663.282	Positive charged surface: 401.471	Negative charged surface: 260.702	Volume: 353.375
Hydrophobic surface: 538.391	Hydrophilic surface: 124.891

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.