MMsINC Database Search


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MMsINC code: MMs00211664

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CCn1c2c(cc(OC)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C22H25NO4/c1-14-22(15(2)24)18-13-17(25-3)7-8-19(18)23(14)11-10-16-6-9-20(26-4)21(12-16)27-5/h6-9,12-13H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.577 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.17496	SlogP: 4.68719	Reactive groups: 0

Topological Properties
Globularity: 0.0316036	Sterimol/B1: 2.36275	Sterimol/B2: 2.37823	Sterimol/B3: 3.96281
Sterimol/B4: 9.30152	Sterimol/L: 17.5913

Surface and Volume Properties
Accessible surface: 661.788	Positive charged surface: 465.02	Negative charged surface: 191.773	Volume: 367.375
Hydrophobic surface: 595.065	Hydrophilic surface: 66.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.