MMsINC Database Search


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MMsINC code: MMs00744024

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1cc(NC(=O)CCCC)ccc1OC

InChI:

InChI=1/C13H19NO3/c1-4-5-6-13(15)14-10-7-8-11(16-2)12(9-10)17-3/h7-9H,4-6H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1875 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.9273	SlogP: 2.8325	Reactive groups: 0

Topological Properties
Globularity: 0.0267865	Sterimol/B1: 2.54054	Sterimol/B2: 3.46233	Sterimol/B3: 3.82947
Sterimol/B4: 5.71573	Sterimol/L: 16.1998

Surface and Volume Properties
Accessible surface: 500.175	Positive charged surface: 394.782	Negative charged surface: 105.393	Volume: 246
Hydrophobic surface: 417.943	Hydrophilic surface: 82.232

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.