MMsINC Database Search


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MMsINC code: MMs00020849

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)c1cccnc1C)CC

InChI:

InChI=1/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3267 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.14907	SlogP: 1.56672	Reactive groups: 0

Topological Properties
Globularity: 0.0280781	Sterimol/B1: 2.42377	Sterimol/B2: 2.53842	Sterimol/B3: 3.95613
Sterimol/B4: 4.78421	Sterimol/L: 12.2912

Surface and Volume Properties
Accessible surface: 374.095	Positive charged surface: 266.601	Negative charged surface: 107.494	Volume: 166.25
Hydrophobic surface: 311.621	Hydrophilic surface: 62.474

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.