MMsINC Database Search


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MMsINC code: MMs02805590

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O(C(=O)Cc1ccncc1)C

InChI:

InChI=1/C8H9NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9617 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.56994	SlogP: 0.79707	Reactive groups: 1

Topological Properties
Globularity: 0.111079	Sterimol/B1: 2.25565	Sterimol/B2: 3.62119	Sterimol/B3: 3.62351
Sterimol/B4: 3.81029	Sterimol/L: 11.5042

Surface and Volume Properties
Accessible surface: 347.869	Positive charged surface: 275.102	Negative charged surface: 72.767	Volume: 149.875
Hydrophobic surface: 292.82	Hydrophilic surface: 55.049

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.