MMsINC Database Search


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MMsINC code: MMs02922084

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCNC(=O)C(CC)c1ccccc1)C

InChI:

InChI=1/C13H19NO2/c1-3-12(11-7-5-4-6-8-11)13(15)14-9-10-16-2/h4-8,12H,3,9-10H2,1-2H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8206 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.45211	SlogP: 1.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0872519	Sterimol/B1: 2.27433	Sterimol/B2: 3.5807	Sterimol/B3: 3.83151
Sterimol/B4: 6.60097	Sterimol/L: 14.949

Surface and Volume Properties
Accessible surface: 483.594	Positive charged surface: 358.239	Negative charged surface: 125.355	Volume: 234.375
Hydrophobic surface: 422.319	Hydrophilic surface: 61.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.