MMsINC Database Search


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MMsINC code: MMs00049852

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(c1ccccc1N)c1ccccc1

InChI:

InChI=1/C13H13NO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13,15H,14H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7275 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.64468	SlogP: 2.446	Reactive groups: 0

Topological Properties
Globularity: 0.182386	Sterimol/B1: 2.11586	Sterimol/B2: 3.74115	Sterimol/B3: 4.45525
Sterimol/B4: 5.0683	Sterimol/L: 11.71

Surface and Volume Properties
Accessible surface: 403.441	Positive charged surface: 221.848	Negative charged surface: 181.593	Volume: 204.5
Hydrophobic surface: 327.138	Hydrophilic surface: 76.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.