MMsINC Database Search


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MMsINC code: MMs02359775

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

Oc1ccc(cc1)C(O)CNC1CCCCCCC1

InChI:

InChI=1/C16H25NO2/c18-15-10-8-13(9-11-15)16(19)12-17-14-6-4-2-1-3-5-7-14/h8-11,14,16-19H,1-7,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.937 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.06247	SlogP: 3.2236	Reactive groups: 0

Topological Properties
Globularity: 0.124032	Sterimol/B1: 2.67577	Sterimol/B2: 3.40973	Sterimol/B3: 4.83769
Sterimol/B4: 5.10626	Sterimol/L: 14.9205

Surface and Volume Properties
Accessible surface: 524.533	Positive charged surface: 362.96	Negative charged surface: 161.573	Volume: 277.125
Hydrophobic surface: 418.931	Hydrophilic surface: 105.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02359776
NCID-ZINC01742394