MMsINC Database Search


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MMsINC code: MMs00005084

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O(C(=O)c1ccncc1)CC

InChI:

InChI=1/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.692 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.83568	SlogP: 1.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0200983	Sterimol/B1: 2.37523	Sterimol/B2: 2.3762	Sterimol/B3: 3.55952
Sterimol/B4: 4.30276	Sterimol/L: 12.0079

Surface and Volume Properties
Accessible surface: 352.219	Positive charged surface: 253.638	Negative charged surface: 98.5807	Volume: 150.5
Hydrophobic surface: 274.857	Hydrophilic surface: 77.362

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.