MMsINC Database Search


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MMsINC code: MMs02289080

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(Cc1ccccc1)C(C[NH3+])C

InChI:

InChI=1/C10H15NO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0112 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.49526	SlogP: 1.1	Reactive groups: 0

Topological Properties
Globularity: 0.157534	Sterimol/B1: 2.29252	Sterimol/B2: 3.68545	Sterimol/B3: 3.7919
Sterimol/B4: 5.7048	Sterimol/L: 11.9394

Surface and Volume Properties
Accessible surface: 404.839	Positive charged surface: 300.089	Negative charged surface: 104.75	Volume: 186
Hydrophobic surface: 311.063	Hydrophilic surface: 93.776

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

search links for this molecule:

Parent related molecule:

MMs02289079
NCID-ZINC01649049