MMsINC Database Search


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MMsINC code: MMs01084297

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O1c2c(cc3c(cc(OCCCCCC)cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C20H22O3/c1-3-4-5-6-9-22-17-8-7-15-12-18-14(2)10-20(21)23-19(18)13-16(15)11-17/h7-8,10-13H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8422 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -7.1043	SlogP: 5.1212	Reactive groups: 0

Topological Properties
Globularity: 0.00836971	Sterimol/B1: 2.37664	Sterimol/B2: 2.51343	Sterimol/B3: 4.0237
Sterimol/B4: 4.39296	Sterimol/L: 20.7668

Surface and Volume Properties
Accessible surface: 597.839	Positive charged surface: 376.999	Negative charged surface: 209.769	Volume: 314.875
Hydrophobic surface: 504.018	Hydrophilic surface: 93.821

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.