MMsINC Database Search


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MMsINC code: MMs03240398

Type: Neutral
Formula: C₁₀H₁₄NO₂+

SMILES:

O(C(=O)C([n+]1ccccc1)C)CC

InChI:

InChI=1/C10H14NO2/c1-3-13-10(12)9(2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/q+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7933 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -1.05895	SlogP: 1.1937	Reactive groups: 0

Topological Properties
Globularity: 0.124911	Sterimol/B1: 2.89673	Sterimol/B2: 3.19398	Sterimol/B3: 3.6711
Sterimol/B4: 4.38189	Sterimol/L: 13.2069

Surface and Volume Properties
Accessible surface: 404.003	Positive charged surface: 281.719	Negative charged surface: 122.284	Volume: 186.625
Hydrophobic surface: 313.887	Hydrophilic surface: 90.116

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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Ions/Tautomers related molecules: no related molecules available.