MMsINC Database Search


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MMsINC code: MMs02792494

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OCc1ccc(cc1)-c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.351 kcal/mol

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

Topological Properties
Globularity: 0.0501331	Sterimol/B1: 2.31251	Sterimol/B2: 2.41882	Sterimol/B3: 3.31388
Sterimol/B4: 5.69662	Sterimol/L: 13.9096

Surface and Volume Properties
Accessible surface: 420.356	Positive charged surface: 259.493	Negative charged surface: 156.963	Volume: 205.625
Hydrophobic surface: 313.073	Hydrophilic surface: 107.283

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.