MMsINC Database Search


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MMsINC code: MMs02328637

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)C(N1CCCCC1)Cc1ccc(cc1)C)C

InChI:

InChI=1/C16H23NO2/c1-13-6-8-14(9-7-13)12-15(16(18)19-2)17-10-4-3-5-11-17/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1967 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.95404	SlogP: 2.56499	Reactive groups: 0

Topological Properties
Globularity: 0.211461	Sterimol/B1: 2.35921	Sterimol/B2: 2.77504	Sterimol/B3: 5.03009
Sterimol/B4: 8.73118	Sterimol/L: 12.3922

Surface and Volume Properties
Accessible surface: 492.905	Positive charged surface: 369.333	Negative charged surface: 123.572	Volume: 275.875
Hydrophobic surface: 470.477	Hydrophilic surface: 22.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02328638
NCID-ZINC01698289