MMsINC Database Search


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MMsINC code: MMs02092563

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O1CCOc2c1cc(NCc1ccccc1O)cc2

InChI:

InChI=1/C15H15NO3/c17-13-4-2-1-3-11(13)10-16-12-5-6-14-15(9-12)19-8-7-18-14/h1-6,9,16-17H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4506 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.83689	SlogP: 3.0419	Reactive groups: 0

Topological Properties
Globularity: 0.0664149	Sterimol/B1: 2.38139	Sterimol/B2: 3.66093	Sterimol/B3: 3.92092
Sterimol/B4: 5.19704	Sterimol/L: 16.2263

Surface and Volume Properties
Accessible surface: 489.075	Positive charged surface: 328.033	Negative charged surface: 161.042	Volume: 246.75
Hydrophobic surface: 412.962	Hydrophilic surface: 76.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.