MMsINC Database Search


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MMsINC code: MMs02840935

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(cc2)C(CO)C

InChI:

InChI=1/C16H15NO2/c1-11(10-18)13-7-8-15-14(9-13)17-16(19-15)12-5-3-2-4-6-12/h2-9,11,18H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.444 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.73481	SlogP: 3.5906	Reactive groups: 0

Topological Properties
Globularity: 0.0375555	Sterimol/B1: 2.37533	Sterimol/B2: 3.78363	Sterimol/B3: 4.59046
Sterimol/B4: 4.86933	Sterimol/L: 16.5711

Surface and Volume Properties
Accessible surface: 503.721	Positive charged surface: 316.282	Negative charged surface: 187.439	Volume: 252.375
Hydrophobic surface: 394.228	Hydrophilic surface: 109.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.