MMsINC Database Search


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MMsINC code: MMs00941372

Type: Ionized
Formula: C₁₀H₁₆NO₂+

SMILES:

O(C)c1cccc(C[NH+](C)C)c1O

InChI:

InChI=1/C10H15NO2/c1-11(2)7-8-5-4-6-9(13-3)10(8)12/h4-6,12H,7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0035 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -0.92037	SlogP: 0.3117	Reactive groups: 0

Topological Properties
Globularity: 0.0996649	Sterimol/B1: 1.969	Sterimol/B2: 3.62063	Sterimol/B3: 4.72475
Sterimol/B4: 4.96648	Sterimol/L: 11.8348

Surface and Volume Properties
Accessible surface: 401.647	Positive charged surface: 343.27	Negative charged surface: 58.3767	Volume: 193.125
Hydrophobic surface: 321.742	Hydrophilic surface: 79.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00941371
CHEMDIV-ZINC04675124