MMsINC Database Search


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MMsINC code: MMs02125104

Type: Neutral
Formula: C₂₂H₃₁NO₃

SMILES:

OC(=O)C(NC1CCCCC1)CC(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H31NO3/c24-21(15-20(22(25)26)23-19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h11-14,16,19-20,23H,1-10,15H2,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2655 kcal/mol

Physical Properties
Molecular Weight: 357.494 g/mol	logS: -5.75361	SlogP: 4.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0349409	Sterimol/B1: 2.69513	Sterimol/B2: 3.21452	Sterimol/B3: 4.7325
Sterimol/B4: 7.36163	Sterimol/L: 20.0209

Surface and Volume Properties
Accessible surface: 645.049	Positive charged surface: 473.096	Negative charged surface: 171.952	Volume: 369
Hydrophobic surface: 538.675	Hydrophilic surface: 106.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.