MMsINC Database Search


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MMsINC code: MMs03421040

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

O(C(=O)c1n(ccc1)C)CC

InChI:

InChI=1/C8H11NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9383 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.58397	SlogP: 1.561	Reactive groups: 0

Topological Properties
Globularity: 0.0316366	Sterimol/B1: 2.3785	Sterimol/B2: 2.50503	Sterimol/B3: 3.71438
Sterimol/B4: 4.47208	Sterimol/L: 12.0021

Surface and Volume Properties
Accessible surface: 357.023	Positive charged surface: 240.028	Negative charged surface: 116.995	Volume: 158
Hydrophobic surface: 270.253	Hydrophilic surface: 86.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.