MMsINC Database Search


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MMsINC code: MMs02898744

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC(=O)NCCCO)c1ccccc1

InChI:

InChI=1/C11H15NO3/c13-8-4-7-12-11(14)9-15-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7583 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.60706	SlogP: 0.564	Reactive groups: 0

Topological Properties
Globularity: 0.0119529	Sterimol/B1: 2.37415	Sterimol/B2: 2.37633	Sterimol/B3: 3.44647
Sterimol/B4: 4.36939	Sterimol/L: 16.9165

Surface and Volume Properties
Accessible surface: 464.148	Positive charged surface: 312.575	Negative charged surface: 151.573	Volume: 208.875
Hydrophobic surface: 348.677	Hydrophilic surface: 115.471

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.