MMsINC Database Search


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MMsINC code: MMs02663368

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C(=O)c1ccncc1)C1CCCC1

InChI:

InChI=1/C11H13NO2/c13-11(9-5-7-12-8-6-9)14-10-3-1-2-4-10/h5-8,10H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8437 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.46439	SlogP: 2.181	Reactive groups: 0

Topological Properties
Globularity: 0.0695623	Sterimol/B1: 2.53083	Sterimol/B2: 3.31875	Sterimol/B3: 3.37801
Sterimol/B4: 5.14526	Sterimol/L: 12.9413

Surface and Volume Properties
Accessible surface: 403.544	Positive charged surface: 298.668	Negative charged surface: 104.877	Volume: 190.375
Hydrophobic surface: 358.221	Hydrophilic surface: 45.323

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.