MMsINC Database Search


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MMsINC code: MMs00020127

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)c1ncccc1C(=O)C)C(C)C

InChI:

InChI=1/C11H13NO3/c1-7(2)15-11(14)10-9(8(3)13)5-4-6-12-10/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2068 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.62808	SlogP: 1.8494	Reactive groups: 0

Topological Properties
Globularity: 0.0746907	Sterimol/B1: 2.9128	Sterimol/B2: 3.96254	Sterimol/B3: 4.30941
Sterimol/B4: 5.83878	Sterimol/L: 11.8341

Surface and Volume Properties
Accessible surface: 421.648	Positive charged surface: 272.421	Negative charged surface: 149.227	Volume: 202.375
Hydrophobic surface: 309.045	Hydrophilic surface: 112.603

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.