MMsINC Database Search


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MMsINC code: MMs02668367

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CC)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C16H17NO2/c1-3-19-14-9-6-8-13(11-14)17-16(18)15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.849 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.20638	SlogP: 3.64602	Reactive groups: 0

Topological Properties
Globularity: 0.0242259	Sterimol/B1: 2.50738	Sterimol/B2: 2.76018	Sterimol/B3: 3.72514
Sterimol/B4: 7.02114	Sterimol/L: 16.3414

Surface and Volume Properties
Accessible surface: 514.1	Positive charged surface: 317.581	Negative charged surface: 196.519	Volume: 262
Hydrophobic surface: 455.026	Hydrophilic surface: 59.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.