MMsINC Database Search


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MMsINC code: MMs02668365

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CC)c1cc(NC(=O)COc2ccccc2)ccc1

InChI:

InChI=1/C16H17NO3/c1-2-19-15-10-6-7-13(11-15)17-16(18)12-20-14-8-4-3-5-9-14/h3-11H,2,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8764 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.80928	SlogP: 3.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0154068	Sterimol/B1: 2.46375	Sterimol/B2: 2.62766	Sterimol/B3: 3.28083
Sterimol/B4: 5.78828	Sterimol/L: 19.4614

Surface and Volume Properties
Accessible surface: 553.241	Positive charged surface: 345.875	Negative charged surface: 207.366	Volume: 268.5
Hydrophobic surface: 466.739	Hydrophilic surface: 86.502

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.