MMsINC Database Search


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MMsINC code: MMs01973275

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)C1CCCCC1

InChI:

InChI=1/C13H17NO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h6-9,12H,1-5,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6412 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.95863	SlogP: 2.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0525429	Sterimol/B1: 2.46007	Sterimol/B2: 2.6849	Sterimol/B3: 3.76286
Sterimol/B4: 4.97404	Sterimol/L: 15.1194

Surface and Volume Properties
Accessible surface: 452.906	Positive charged surface: 316.928	Negative charged surface: 135.978	Volume: 224.5
Hydrophobic surface: 362.998	Hydrophilic surface: 89.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.