MMsINC Database Search


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MMsINC code: MMs00550363

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)C1CCCCCCCCCCC1

InChI:

InChI=1/C21H31NO3/c1-17(23)22-19-15-13-18(14-16-19)21(24)25-20-11-9-7-5-3-2-4-6-8-10-12-20/h13-16,20H,2-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.007 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -6.53852	SlogP: 5.4751	Reactive groups: 0

Topological Properties
Globularity: 0.216692	Sterimol/B1: 3.87422	Sterimol/B2: 4.93793	Sterimol/B3: 5.08664
Sterimol/B4: 6.69835	Sterimol/L: 14.6927

Surface and Volume Properties
Accessible surface: 602.388	Positive charged surface: 407.7	Negative charged surface: 194.688	Volume: 360.625
Hydrophobic surface: 523.878	Hydrophilic surface: 78.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.