MMsINC Database Search


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MMsINC code: MMs02906228

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H29NO3/c1-3-5-17-27-21-13-11-20(18-22(21)26-4-2)12-14-23(25)24-16-15-19-9-7-6-8-10-19/h6-14,18H,3-5,15-17H2,1-2H3,(H,24,25)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6874 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.33837	SlogP: 4.63627	Reactive groups: 0

Topological Properties
Globularity: 0.0176361	Sterimol/B1: 2.54436	Sterimol/B2: 3.61738	Sterimol/B3: 3.61855
Sterimol/B4: 10.6469	Sterimol/L: 23.3815

Surface and Volume Properties
Accessible surface: 751.835	Positive charged surface: 501.623	Negative charged surface: 250.212	Volume: 391.75
Hydrophobic surface: 641.889	Hydrophilic surface: 109.946

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: 0

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Ions/Tautomers related molecules: no related molecules available.