MMsINC Database Search


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MMsINC code: MMs00583539

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1CCCC1CNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C13H17NO3/c1-16-11-5-2-4-10(8-11)13(15)14-9-12-6-3-7-17-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6216 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.27641	SlogP: 1.604	Reactive groups: 0

Topological Properties
Globularity: 0.0234744	Sterimol/B1: 2.87991	Sterimol/B2: 3.16688	Sterimol/B3: 3.70197
Sterimol/B4: 4.53782	Sterimol/L: 16.5811

Surface and Volume Properties
Accessible surface: 486.81	Positive charged surface: 354.84	Negative charged surface: 131.97	Volume: 234.625
Hydrophobic surface: 423.57	Hydrophilic surface: 63.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.