MMsINC Database Search


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MMsINC code: MMs02225239

Type: Ionized
Formula: C₁₃H₁₈NO₂+

SMILES:

OC1(CCC[NH+](C1)C)C(=O)c1ccccc1

InChI:

InChI=1/C13H17NO2/c1-14-9-5-8-13(16,10-14)12(15)11-6-3-2-4-7-11/h2-4,6-7,16H,5,8-10H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2523 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -1.91313	SlogP: -0.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0925279	Sterimol/B1: 2.83449	Sterimol/B2: 2.8594	Sterimol/B3: 3.91663
Sterimol/B4: 5.08241	Sterimol/L: 13.8111

Surface and Volume Properties
Accessible surface: 438.774	Positive charged surface: 318.501	Negative charged surface: 120.273	Volume: 229.375
Hydrophobic surface: 347.881	Hydrophilic surface: 90.893

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:

MMs02225238
NCID-ZINC01563466