MMsINC Database Search


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MMsINC code: MMs00590456

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCC(=O)Nc1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO3/c1-2-20-16-10-8-14(9-11-16)18-17(19)12-13-21-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6233 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.6912	SlogP: 3.4929	Reactive groups: 0

Topological Properties
Globularity: 0.0126802	Sterimol/B1: 2.64196	Sterimol/B2: 3.1043	Sterimol/B3: 3.3256
Sterimol/B4: 5.11074	Sterimol/L: 20.4191

Surface and Volume Properties
Accessible surface: 577.507	Positive charged surface: 372.504	Negative charged surface: 205.003	Volume: 284.875
Hydrophobic surface: 498.366	Hydrophilic surface: 79.141

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.