MMsINC Database Search


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MMsINC code: MMs02791887

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OCc1cc(ccc1)-c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0085 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.30316	SlogP: 2.6945	Reactive groups: 0

Topological Properties
Globularity: 0.0940659	Sterimol/B1: 2.40079	Sterimol/B2: 2.42713	Sterimol/B3: 4.03528
Sterimol/B4: 6.17569	Sterimol/L: 12.3923

Surface and Volume Properties
Accessible surface: 417.984	Positive charged surface: 257.167	Negative charged surface: 156.917	Volume: 204.375
Hydrophobic surface: 311.274	Hydrophilic surface: 106.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.