MMsINC Database Search


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MMsINC code: MMs02868933

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(NC(=O)COCC)cc1

InChI:

InChI=1/C11H15NO3/c1-3-15-8-11(13)12-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7979 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.1072	SlogP: 1.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0241572	Sterimol/B1: 2.49256	Sterimol/B2: 3.10668	Sterimol/B3: 3.2831
Sterimol/B4: 4.64681	Sterimol/L: 16.7739

Surface and Volume Properties
Accessible surface: 458.694	Positive charged surface: 334.793	Negative charged surface: 123.901	Volume: 208.75
Hydrophobic surface: 367.227	Hydrophilic surface: 91.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.