MMsINC Database Search


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MMsINC code: MMs03114912

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O1CCOc2c1cc(cc2)/C(=N\O)/C1CCCCC1

InChI:

InChI=1/C15H19NO3/c17-16-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)19-9-8-18-13/h6-7,10-11,17H,1-5,8-9H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.09 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.60913	SlogP: 3.2164	Reactive groups: 0

Topological Properties
Globularity: 0.0828701	Sterimol/B1: 3.31593	Sterimol/B2: 3.42853	Sterimol/B3: 3.87031
Sterimol/B4: 6.54043	Sterimol/L: 13.8503

Surface and Volume Properties
Accessible surface: 482.37	Positive charged surface: 358.266	Negative charged surface: 124.105	Volume: 252.875
Hydrophobic surface: 393.019	Hydrophilic surface: 89.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.