MMsINC Database Search


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MMsINC code: MMs02091586

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OC\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2785 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -7.2776	SlogP: 5.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0961771	Sterimol/B1: 2.37114	Sterimol/B2: 5.77118	Sterimol/B3: 6.27269
Sterimol/B4: 6.97524	Sterimol/L: 17.3146

Surface and Volume Properties
Accessible surface: 633.682	Positive charged surface: 370.882	Negative charged surface: 257.378	Volume: 338.875
Hydrophobic surface: 534.169	Hydrophilic surface: 99.513

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.