MMsINC Database Search


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MMsINC code: MMs00812424

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)c1ccccc1)C1CC[NH+](CC1C)C

InChI:

InChI=1/C14H19NO2/c1-11-10-15(2)9-8-13(11)17-14(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/p+1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4695 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.39426	SlogP: 0.7665	Reactive groups: 0

Topological Properties
Globularity: 0.227834	Sterimol/B1: 2.2978	Sterimol/B2: 2.48999	Sterimol/B3: 5.74865
Sterimol/B4: 6.45232	Sterimol/L: 12.8442

Surface and Volume Properties
Accessible surface: 469.173	Positive charged surface: 338.524	Negative charged surface: 130.649	Volume: 248.75
Hydrophobic surface: 380.242	Hydrophilic surface: 88.931

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

search links for this molecule:

Parent related molecule:

MMs00812423
CHEMBRIDGE-ZINC04947563