MMsINC Database Search


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MMsINC code: MMs00195791

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)C1(CCCCC1)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C23H29NO3/c1-26-20-12-11-19(16-21(20)27-2)23(13-7-4-8-14-23)17-24-22(25)15-18-9-5-3-6-10-18/h3,5-6,9-12,16H,4,7-8,13-15,17H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.067 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.36977	SlogP: 4.26457	Reactive groups: 0

Topological Properties
Globularity: 0.210796	Sterimol/B1: 2.09731	Sterimol/B2: 2.44937	Sterimol/B3: 7.37348
Sterimol/B4: 10.6634	Sterimol/L: 15.8967

Surface and Volume Properties
Accessible surface: 668.671	Positive charged surface: 493.843	Negative charged surface: 174.829	Volume: 377.5
Hydrophobic surface: 625.586	Hydrophilic surface: 43.085

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.