MMsINC Database Search


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MMsINC code: MMs02757740

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1ccc(cc1NC(=O)C(CC)CC)C

InChI:

InChI=1/C13H19NO2/c1-4-10(5-2)13(16)14-11-8-9(3)6-7-12(11)15/h6-8,10,15H,4-5H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4634 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.14028	SlogP: 3.07532	Reactive groups: 0

Topological Properties
Globularity: 0.143718	Sterimol/B1: 2.4584	Sterimol/B2: 3.718	Sterimol/B3: 5.21359
Sterimol/B4: 5.3438	Sterimol/L: 12.9135

Surface and Volume Properties
Accessible surface: 466.418	Positive charged surface: 317.763	Negative charged surface: 148.655	Volume: 233.25
Hydrophobic surface: 355.255	Hydrophilic surface: 111.163

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.