MMsINC Database Search


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MMsINC code: MMs02215600

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(c1ccccc1C(=O)NC)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO2/c1-11-7-9-12(10-8-11)15(18)13-5-3-4-6-14(13)16(19)17-2/h3-10,15,18H,1-2H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2528 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.54385	SlogP: 2.53182	Reactive groups: 0

Topological Properties
Globularity: 0.166172	Sterimol/B1: 2.5287	Sterimol/B2: 4.93296	Sterimol/B3: 5.33985
Sterimol/B4: 6.13424	Sterimol/L: 12.2343

Surface and Volume Properties
Accessible surface: 485.84	Positive charged surface: 308.802	Negative charged surface: 177.037	Volume: 256.5
Hydrophobic surface: 418.597	Hydrophilic surface: 67.243

Pharmacophoric Properties
Hydrogen bond donors: 2	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.