MMsINC Database Search


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MMsINC code: MMs02628820

Type: Neutral
Formula: C₁₁H₁₂NO+

SMILES:

Oc1cc2[n+](ccc(c2cc1)C)C

InChI:

InChI=1/C11H11NO/c1-8-5-6-12(2)11-7-9(13)3-4-10(8)11/h3-7H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6939 kcal/mol

Physical Properties
Molecular Weight: 174.223 g/mol	logS: -1.95501	SlogP: 2.03752	Reactive groups: 0

Topological Properties
Globularity: 0.0321061	Sterimol/B1: 2.51553	Sterimol/B2: 2.57758	Sterimol/B3: 4.02817
Sterimol/B4: 5.91065	Sterimol/L: 10.4619

Surface and Volume Properties
Accessible surface: 371.488	Positive charged surface: 260.354	Negative charged surface: 105.824	Volume: 179
Hydrophobic surface: 273.242	Hydrophilic surface: 98.246

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.