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MMsINC code: MMs02888672

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)C[NH+](C(C)c1ccccc1)CC)CC

InChI:

InChI=1/C14H21NO2/c1-4-15(11-14(16)17-5-2)12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3167 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.62174	SlogP: 1.311	Reactive groups: 1

Topological Properties
Globularity: 0.109741	Sterimol/B1: 2.39304	Sterimol/B2: 3.44662	Sterimol/B3: 4.09536
Sterimol/B4: 6.54362	Sterimol/L: 15.9426

Surface and Volume Properties
Accessible surface: 507.776	Positive charged surface: 350.869	Negative charged surface: 156.907	Volume: 262.125
Hydrophobic surface: 404.04	Hydrophilic surface: 103.736

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

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Parent related molecule:

MMs02888671
PUBCHEM-ZINC02472425