MMsINC Database Search


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MMsINC code: MMs00017734

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O(C(=O)c1cc(N)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2138 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.48749	SlogP: 1.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0106184	Sterimol/B1: 2.37503	Sterimol/B2: 2.37536	Sterimol/B3: 3.4637
Sterimol/B4: 4.5189	Sterimol/L: 11.617

Surface and Volume Properties
Accessible surface: 345.652	Positive charged surface: 238.689	Negative charged surface: 106.963	Volume: 147.5
Hydrophobic surface: 243.046	Hydrophilic surface: 102.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.