MMsINC Database Search


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MMsINC code: MMs00483952

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)C(NC(=O)C)c1ccccc1)C

InChI:

InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5041 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.94654	SlogP: 1.1323	Reactive groups: 0

Topological Properties
Globularity: 0.186948	Sterimol/B1: 2.52355	Sterimol/B2: 3.60303	Sterimol/B3: 3.70203
Sterimol/B4: 7.56229	Sterimol/L: 12.0679

Surface and Volume Properties
Accessible surface: 430.469	Positive charged surface: 273.734	Negative charged surface: 156.735	Volume: 204.25
Hydrophobic surface: 363.064	Hydrophilic surface: 67.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.