MMsINC Database Search


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MMsINC code: MMs03521381

Type: Neutral
Formula: C₁₀H₁₀NO+

SMILES:

o1cc(cc1)-c1cc[n+](cc1)C

InChI:

InChI=1/C10H10NO/c1-11-5-2-9(3-6-11)10-4-7-12-8-10/h2-8H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5547 kcal/mol

Physical Properties
Molecular Weight: 160.196 g/mol	logS: -2.02139	SlogP: 2.1303	Reactive groups: 0

Topological Properties
Globularity: 0.00904587	Sterimol/B1: 2.10189	Sterimol/B2: 2.51329	Sterimol/B3: 3.47541
Sterimol/B4: 3.92792	Sterimol/L: 12.2348

Surface and Volume Properties
Accessible surface: 362.785	Positive charged surface: 229.603	Negative charged surface: 133.182	Volume: 167
Hydrophobic surface: 289.655	Hydrophilic surface: 73.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.