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MMsINC code: MMs03307252

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)c1ccccc1)CC[NH2+]C(CCC)C

InChI:

InChI=1/C14H21NO2/c1-3-7-12(2)15-10-11-17-14(16)13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5022 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.88057	SlogP: 1.5954	Reactive groups: 0

Topological Properties
Globularity: 0.160397	Sterimol/B1: 2.35028	Sterimol/B2: 2.48282	Sterimol/B3: 5.90878
Sterimol/B4: 6.64385	Sterimol/L: 14.7989

Surface and Volume Properties
Accessible surface: 514.827	Positive charged surface: 359.217	Negative charged surface: 155.61	Volume: 259.25
Hydrophobic surface: 422.916	Hydrophilic surface: 91.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03307251
PUBCHEM-ZINC05561048