MMsINC Database Search


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MMsINC code: MMs02848009

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)c1ccccc1)CC[NH+]1CCCCCC1

InChI:

InChI=1/C16H25NO2/c18-16(15-8-4-3-5-9-15)14-19-13-12-17-10-6-1-2-7-11-17/h3-5,8-9,16,18H,1-2,6-7,10-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3538 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.12796	SlogP: 1.291	Reactive groups: 0

Topological Properties
Globularity: 0.107761	Sterimol/B1: 3.74211	Sterimol/B2: 3.74492	Sterimol/B3: 4.11033
Sterimol/B4: 5.00547	Sterimol/L: 15.3138

Surface and Volume Properties
Accessible surface: 520.173	Positive charged surface: 394.757	Negative charged surface: 125.417	Volume: 286.875
Hydrophobic surface: 482.637	Hydrophilic surface: 37.536

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

Parent related molecule:

MMs02848008
PUBCHEM-ZINC02009029