MMsINC Database Search


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MMsINC code: MMs00554971

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C22H20O3/c1-3-4-10-16-14(2)17-11-18-19(15-8-6-5-7-9-15)13-24-20(18)12-21(17)25-22(16)23/h5-9,11-13H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3158 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -8.53572	SlogP: 5.9825	Reactive groups: 0

Topological Properties
Globularity: 0.0432806	Sterimol/B1: 2.07858	Sterimol/B2: 3.59783	Sterimol/B3: 4.55735
Sterimol/B4: 7.33163	Sterimol/L: 17.3376

Surface and Volume Properties
Accessible surface: 591.774	Positive charged surface: 340.844	Negative charged surface: 246.684	Volume: 332
Hydrophobic surface: 501.95	Hydrophilic surface: 89.824

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.