MMsINC Database Search


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MMsINC code: MMs02364869

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

Oc1cc(NC(OCCCCCC)=O)ccc1

InChI:

InChI=1/C13H19NO3/c1-2-3-4-5-9-17-13(16)14-11-7-6-8-12(15)10-11/h6-8,10,15H,2-5,9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0662 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -3.37648	SlogP: 3.521	Reactive groups: 0

Topological Properties
Globularity: 0.0169649	Sterimol/B1: 2.69074	Sterimol/B2: 3.00443	Sterimol/B3: 4.03107
Sterimol/B4: 4.35069	Sterimol/L: 18.3668

Surface and Volume Properties
Accessible surface: 519.561	Positive charged surface: 370.109	Negative charged surface: 149.452	Volume: 242.625
Hydrophobic surface: 383.319	Hydrophilic surface: 136.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.