MMsINC Database Search


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MMsINC code: MMs02243453

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1ncccc1)CCCC

InChI:

InChI=1/C10H13NO2/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4606 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.70559	SlogP: 2.0385	Reactive groups: 0

Topological Properties
Globularity: 0.0179784	Sterimol/B1: 2.37549	Sterimol/B2: 2.37598	Sterimol/B3: 3.52843
Sterimol/B4: 4.49	Sterimol/L: 14.6987

Surface and Volume Properties
Accessible surface: 414.941	Positive charged surface: 288.455	Negative charged surface: 126.486	Volume: 185.125
Hydrophobic surface: 331.043	Hydrophilic surface: 83.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.