MMsINC Database Search


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MMsINC code: MMs00109872

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C16H23NO3/c1-11-7-12(2)10-17(9-11)16(18)14-6-5-13(19-3)8-15(14)20-4/h5-6,8,11-12H,7,9-10H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8981 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.68347	SlogP: 2.8219	Reactive groups: 0

Topological Properties
Globularity: 0.145465	Sterimol/B1: 3.6282	Sterimol/B2: 4.23399	Sterimol/B3: 4.34899
Sterimol/B4: 6.24949	Sterimol/L: 13.9857

Surface and Volume Properties
Accessible surface: 521.533	Positive charged surface: 410.564	Negative charged surface: 110.969	Volume: 284.625
Hydrophobic surface: 445.112	Hydrophilic surface: 76.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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.