MMsINC Database Search


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MMsINC code: MMs01695494

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)COc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H20O5/c1-2-25-22(24)14-6-8-18(9-7-14)26-13-17-12-21(23)27-20-11-16-5-3-4-15(16)10-19(17)20/h6-12H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9646 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -6.69527	SlogP: 3.73334	Reactive groups: 0

Topological Properties
Globularity: 0.00868706	Sterimol/B1: 2.57024	Sterimol/B2: 2.58327	Sterimol/B3: 2.90074
Sterimol/B4: 9.3463	Sterimol/L: 18.9972

Surface and Volume Properties
Accessible surface: 649.129	Positive charged surface: 401.185	Negative charged surface: 247.944	Volume: 344.625
Hydrophobic surface: 519.883	Hydrophilic surface: 129.246

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.