MMsINC Database Search


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MMsINC code: MMs02330819

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O(C(=O)c1nc(ccc1)C)C

InChI:

InChI=1/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2607 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.97478	SlogP: 1.17662	Reactive groups: 0

Topological Properties
Globularity: 0.0224589	Sterimol/B1: 2.2518	Sterimol/B2: 2.37575	Sterimol/B3: 2.51213
Sterimol/B4: 6.12428	Sterimol/L: 10.7955

Surface and Volume Properties
Accessible surface: 354.221	Positive charged surface: 236.929	Negative charged surface: 117.292	Volume: 149.125
Hydrophobic surface: 294.124	Hydrophilic surface: 60.097

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.