MMsINC Database Search


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MMsINC code: MMs00499589

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O1CCOc2cc(N)c(cc12)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO3/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9H,6-7,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0896 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.90209	SlogP: 2.57942	Reactive groups: 0

Topological Properties
Globularity: 0.109727	Sterimol/B1: 2.25063	Sterimol/B2: 3.50098	Sterimol/B3: 4.14723
Sterimol/B4: 5.5416	Sterimol/L: 15.2903

Surface and Volume Properties
Accessible surface: 494.095	Positive charged surface: 326.823	Negative charged surface: 167.272	Volume: 257.625
Hydrophobic surface: 396.241	Hydrophilic surface: 97.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.