MMsINC Database Search


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MMsINC code: MMs00007181

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O(c1cc(N)ccc1)c1ccccc1

InChI:

InChI=1/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3077 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.88847	SlogP: 3.0611	Reactive groups: 0

Topological Properties
Globularity: 0.137703	Sterimol/B1: 3.09633	Sterimol/B2: 3.43078	Sterimol/B3: 4.55155
Sterimol/B4: 4.6333	Sterimol/L: 12.1059

Surface and Volume Properties
Accessible surface: 399.377	Positive charged surface: 236.595	Negative charged surface: 162.782	Volume: 189.375
Hydrophobic surface: 338.684	Hydrophilic surface: 60.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.