MMsINC Database Search


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MMsINC code: MMs02807789

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(CC(=O)NC1CCCCC1C)c1ccc(OC)cc1

InChI:

InChI=1/C16H23NO3/c1-12-5-3-4-6-15(12)17-16(18)11-20-14-9-7-13(19-2)8-10-14/h7-10,12,15H,3-6,11H2,1-2H3,(H,17,18)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4704 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.33112	SlogP: 2.7689	Reactive groups: 0

Topological Properties
Globularity: 0.0795081	Sterimol/B1: 2.1858	Sterimol/B2: 2.90263	Sterimol/B3: 5.25015
Sterimol/B4: 6.6922	Sterimol/L: 16.8306

Surface and Volume Properties
Accessible surface: 543.063	Positive charged surface: 393.771	Negative charged surface: 149.292	Volume: 283.875
Hydrophobic surface: 473.343	Hydrophilic surface: 69.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.