MMsINC Database Search


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MMsINC code: MMs00612155

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCc1ccc(OC)cc1)c2C

InChI:

InChI=1/C22H22O4/c1-14-20(25-13-15-7-9-16(24-2)10-8-15)12-11-18-17-5-3-4-6-19(17)22(23)26-21(14)18/h7-12H,3-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9631 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.07588	SlogP: 5.09562	Reactive groups: 0

Topological Properties
Globularity: 0.0342743	Sterimol/B1: 2.33709	Sterimol/B2: 3.5787	Sterimol/B3: 3.77934
Sterimol/B4: 6.56275	Sterimol/L: 20.3718

Surface and Volume Properties
Accessible surface: 620.764	Positive charged surface: 426.515	Negative charged surface: 194.249	Volume: 341.875
Hydrophobic surface: 552.948	Hydrophilic surface: 67.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.