MMsINC Database Search


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MMsINC code: MMs00597411

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H17NO2/c1-12-4-3-5-14(10-12)17-16(18)11-13-6-8-15(19-2)9-7-13/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6029 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.94064	SlogP: 3.18479	Reactive groups: 0

Topological Properties
Globularity: 0.0486243	Sterimol/B1: 3.26936	Sterimol/B2: 3.8583	Sterimol/B3: 4.07705
Sterimol/B4: 4.92156	Sterimol/L: 17.1598

Surface and Volume Properties
Accessible surface: 511.285	Positive charged surface: 343.476	Negative charged surface: 167.809	Volume: 262
Hydrophobic surface: 463.387	Hydrophilic surface: 47.898

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.