MMsINC Database Search


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MMsINC code: MMs01590947

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)N(C)C)\C=C\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H25NO4/c1-5-26-21-14-17(9-13-20(21)27-15-22(25)23(3)4)8-12-19(24)18-10-6-16(2)7-11-18/h6-14H,5,15H2,1-4H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.177 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.93198	SlogP: 3.75682	Reactive groups: 1

Topological Properties
Globularity: 0.00720196	Sterimol/B1: 2.50797	Sterimol/B2: 2.51336	Sterimol/B3: 2.53957
Sterimol/B4: 11.3525	Sterimol/L: 19.8999

Surface and Volume Properties
Accessible surface: 711.502	Positive charged surface: 470.052	Negative charged surface: 241.451	Volume: 372.625
Hydrophobic surface: 604.674	Hydrophilic surface: 106.828

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.