MMsINC Database Search


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MMsINC code: MMs01427652

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(c1ccc(cc1)C(=O)NCCOC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.501 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.45636	SlogP: 2.8551	Reactive groups: 0

Topological Properties
Globularity: 0.0603113	Sterimol/B1: 2.38849	Sterimol/B2: 3.84286	Sterimol/B3: 3.87127
Sterimol/B4: 6.5903	Sterimol/L: 17.3095

Surface and Volume Properties
Accessible surface: 546.05	Positive charged surface: 364.102	Negative charged surface: 181.947	Volume: 270.25
Hydrophobic surface: 496.302	Hydrophilic surface: 49.748

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.