MMsINC Database Search


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MMsINC code: MMs02390552

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1CC[NH+](C)C(CCC)C1(O)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-3-7-13-14(16,17-11-10-15(13)2)12-8-5-4-6-9-12/h4-6,8-9,13,16H,3,7,10-11H2,1-2H3/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8818 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.42104	SlogP: 0.8568	Reactive groups: 0

Topological Properties
Globularity: 0.198083	Sterimol/B1: 2.12377	Sterimol/B2: 3.55748	Sterimol/B3: 3.70085
Sterimol/B4: 8.90373	Sterimol/L: 12.6255

Surface and Volume Properties
Accessible surface: 458.127	Positive charged surface: 349.568	Negative charged surface: 108.559	Volume: 253.125
Hydrophobic surface: 376.917	Hydrophilic surface: 81.21

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:

MMs02390551
NCID-ZINC04537184