MMsINC Database Search


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MMsINC code: MMs02248516

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1ccc(OC)cc1CCCCC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2293 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.39814	SlogP: 1.90187	Reactive groups: 0

Topological Properties
Globularity: 0.0598681	Sterimol/B1: 2.46003	Sterimol/B2: 2.68704	Sterimol/B3: 3.82852
Sterimol/B4: 7.96671	Sterimol/L: 15.6454

Surface and Volume Properties
Accessible surface: 500.47	Positive charged surface: 390.157	Negative charged surface: 110.313	Volume: 242.125
Hydrophobic surface: 379.671	Hydrophilic surface: 120.799

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.