MMsINC Database Search


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MMsINC code: MMs03926168

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

OC1CC[NH+](CC1CO)Cc1ccccc1

InChI:

InChI=1/C13H19NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3902 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.2538	SlogP: -0.289	Reactive groups: 0

Topological Properties
Globularity: 0.124772	Sterimol/B1: 3.18037	Sterimol/B2: 4.01107	Sterimol/B3: 4.2229
Sterimol/B4: 4.47999	Sterimol/L: 13.5705

Surface and Volume Properties
Accessible surface: 454.473	Positive charged surface: 332.507	Negative charged surface: 121.966	Volume: 234.375
Hydrophobic surface: 349.211	Hydrophilic surface: 105.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03926167
SIAL-ZINC04827715