MMsINC Database Search


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MMsINC code: MMs00689125

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C11H13NO3/c1-8-3-5-9(6-4-8)11(14)12-7-10(13)15-2/h3-6H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1049 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.4131	SlogP: 0.89782	Reactive groups: 1

Topological Properties
Globularity: 0.0116207	Sterimol/B1: 2.37785	Sterimol/B2: 2.51212	Sterimol/B3: 2.78867
Sterimol/B4: 5.23431	Sterimol/L: 15.6508

Surface and Volume Properties
Accessible surface: 439.178	Positive charged surface: 285.24	Negative charged surface: 153.938	Volume: 204.25
Hydrophobic surface: 346.903	Hydrophilic surface: 92.275

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.