MMsINC Database Search


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MMsINC code: MMs00803536

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O(CC(C)c1ccccc1)CC(O)C[NH+]1CCCCC1

InChI:

InChI=1/C17H27NO2/c1-15(16-8-4-2-5-9-16)13-20-14-17(19)12-18-10-6-3-7-11-18/h2,4-5,8-9,15,17,19H,3,6-7,10-14H2,1H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5588 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -2.18943	SlogP: 1.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0544983	Sterimol/B1: 1.9789	Sterimol/B2: 3.13631	Sterimol/B3: 4.45928
Sterimol/B4: 5.56297	Sterimol/L: 18.6983

Surface and Volume Properties
Accessible surface: 580.527	Positive charged surface: 445.122	Negative charged surface: 135.404	Volume: 307
Hydrophobic surface: 518.35	Hydrophilic surface: 62.177

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

search links for this molecule:

Parent related molecule:

MMs00803535
CHEMBRIDGE-ZINC04855990