MMsINC Database Search


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MMsINC code: MMs02842554

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CCO)c1cc(ccc1C(=O)NC)-c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-17-16(19)14-8-7-13(11-15(14)20-10-9-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0395 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.80523	SlogP: 2.0843	Reactive groups: 0

Topological Properties
Globularity: 0.015582	Sterimol/B1: 2.51072	Sterimol/B2: 2.54838	Sterimol/B3: 2.81089
Sterimol/B4: 8.80217	Sterimol/L: 14.9502

Surface and Volume Properties
Accessible surface: 531.461	Positive charged surface: 351.923	Negative charged surface: 167.597	Volume: 270.375
Hydrophobic surface: 436.941	Hydrophilic surface: 94.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.