MMsINC Database Search


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MMsINC code: MMs00871154

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O1c2c(cc3c(oc(C)c3-c3ccccc3)c2)C(C)=C(C(C)C)C1=O

InChI:

InChI=1/C22H20O3/c1-12(2)20-13(3)16-10-17-19(11-18(16)25-22(20)23)24-14(4)21(17)15-8-6-5-7-9-15/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7446 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -8.33389	SlogP: 5.75672	Reactive groups: 0

Topological Properties
Globularity: 0.0570281	Sterimol/B1: 3.30177	Sterimol/B2: 3.62021	Sterimol/B3: 3.62435
Sterimol/B4: 7.24415	Sterimol/L: 15.0632

Surface and Volume Properties
Accessible surface: 583.424	Positive charged surface: 340.027	Negative charged surface: 238.68	Volume: 330.5
Hydrophobic surface: 490.162	Hydrophilic surface: 93.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.