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MMsINC code: MMs03462951

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(C)c1ccc(cc1)CC(O)C[NH2+]CC(C)C

InChI:

InChI=1/C14H23NO2/c1-11(2)9-15-10-13(16)8-12-4-6-14(17-3)7-5-12/h4-7,11,13,15-16H,8-10H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.159 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.74105	SlogP: 0.81797	Reactive groups: 0

Topological Properties
Globularity: 0.0529034	Sterimol/B1: 1.969	Sterimol/B2: 3.01537	Sterimol/B3: 3.93536
Sterimol/B4: 5.59013	Sterimol/L: 17.8425

Surface and Volume Properties
Accessible surface: 525.63	Positive charged surface: 406.036	Negative charged surface: 119.594	Volume: 264.5
Hydrophobic surface: 428.987	Hydrophilic surface: 96.643

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:

MMs03462950
PUBCHEM-ZINC05962684