MMsINC Database Search


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MMsINC code: MMs01077201

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

Oc1ccc(cc1)\C=C\1/C(C(OC)=O)=C(N(CCC=2CCCCC=2)C/1=O)C

InChI:

InChI=1/C22H25NO4/c1-15-20(22(26)27-2)19(14-17-8-10-18(24)11-9-17)21(25)23(15)13-12-16-6-4-3-5-7-16/h6,8-11,14,24H,3-5,7,12-13H2,1-2H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4004 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.69116	SlogP: 3.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0435642	Sterimol/B1: 2.58204	Sterimol/B2: 3.21987	Sterimol/B3: 3.83059
Sterimol/B4: 10.3211	Sterimol/L: 16.029

Surface and Volume Properties
Accessible surface: 654.216	Positive charged surface: 462.291	Negative charged surface: 191.926	Volume: 364.875
Hydrophobic surface: 543.061	Hydrophilic surface: 111.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.