MMsINC Database Search


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MMsINC code: MMs02339117

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O(C(=O)C)c1c(C)c(cnc1C)C=O

InChI:

InChI=1/C10H11NO3/c1-6-9(5-12)4-11-7(2)10(6)14-8(3)13/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1806 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -0.96023	SlogP: 1.43624	Reactive groups: 1

Topological Properties
Globularity: 0.0661476	Sterimol/B1: 1.969	Sterimol/B2: 2.37947	Sterimol/B3: 3.70302
Sterimol/B4: 6.9539	Sterimol/L: 11.868

Surface and Volume Properties
Accessible surface: 387.523	Positive charged surface: 244.773	Negative charged surface: 142.75	Volume: 184.75
Hydrophobic surface: 285.954	Hydrophilic surface: 101.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.