MMsINC Database Search


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MMsINC code: MMs03256999

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(C(=O)Nc1nccc(c1)C)C

InChI:

InChI=1/C8H10N2O2/c1-6-3-4-9-7(5-6)10-8(11)12-2/h3-5H,1-2H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2497 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.19083	SlogP: 1.56832	Reactive groups: 0

Topological Properties
Globularity: 0.0152355	Sterimol/B1: 2.36005	Sterimol/B2: 2.525	Sterimol/B3: 2.56957
Sterimol/B4: 5.2811	Sterimol/L: 13.0565

Surface and Volume Properties
Accessible surface: 377.484	Positive charged surface: 281.833	Negative charged surface: 95.6501	Volume: 161.375
Hydrophobic surface: 293.329	Hydrophilic surface: 84.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.