MMsINC Database Search


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MMsINC code: MMs02994829

Type: Neutral
Formula: C₁₂H₁₈NO₂+

SMILES:

O(Cc1ccccc1)C(=O)C[N+](C)(C)C

InChI:

InChI=1/C12H18NO2/c1-13(2,3)9-12(14)15-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8035 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.53412	SlogP: 1.7024	Reactive groups: 1

Topological Properties
Globularity: 0.0764746	Sterimol/B1: 2.46559	Sterimol/B2: 2.52739	Sterimol/B3: 3.98433
Sterimol/B4: 4.84231	Sterimol/L: 14.5863

Surface and Volume Properties
Accessible surface: 454.316	Positive charged surface: 348.738	Negative charged surface: 105.578	Volume: 218.5
Hydrophobic surface: 370.205	Hydrophilic surface: 84.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.