MMsINC Database Search


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MMsINC code: MMs02330820

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O(C(=O)c1ncc(cc1)C)C

InChI:

InChI=1/C8H9NO2/c1-6-3-4-7(9-5-6)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)=45.4249 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.82186	SlogP: 1.17662	Reactive groups: 0

Topological Properties
Globularity: 0.0177035	Sterimol/B1: 2.37714	Sterimol/B2: 2.51213	Sterimol/B3: 3.3259
Sterimol/B4: 4.1818	Sterimol/L: 11.8939

Surface and Volume Properties
Accessible surface: 350.138	Positive charged surface: 246.351	Negative charged surface: 103.787	Volume: 151
Hydrophobic surface: 285.233	Hydrophilic surface: 64.905

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.