MMsINC Database Search


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MMsINC code: MMs02822972

Type: Neutral
Formula: C₁₀H₁₆NO₂+

SMILES:

O(C)c1ccc(O)cc1[N+](C)(C)C

InChI:

InChI=1/C10H15NO2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0326 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -0.87034	SlogP: 1.5975	Reactive groups: 0

Topological Properties
Globularity: 0.182871	Sterimol/B1: 3.53433	Sterimol/B2: 3.61004	Sterimol/B3: 4.65491
Sterimol/B4: 5.88782	Sterimol/L: 9.73679

Surface and Volume Properties
Accessible surface: 385.973	Positive charged surface: 324.39	Negative charged surface: 61.5828	Volume: 187.125
Hydrophobic surface: 280.666	Hydrophilic surface: 105.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.