MMsINC Database Search


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MMsINC code: MMs03253906

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-9(2)12(15)14-11(13(16)17-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4221 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.35008	SlogP: 1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.124362	Sterimol/B1: 2.87934	Sterimol/B2: 3.37215	Sterimol/B3: 3.90074
Sterimol/B4: 7.54321	Sterimol/L: 12.7448

Surface and Volume Properties
Accessible surface: 483.943	Positive charged surface: 319.192	Negative charged surface: 164.751	Volume: 237.375
Hydrophobic surface: 390.001	Hydrophilic surface: 93.942

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.