MMsINC Database Search


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MMsINC code: MMs02093233

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccccc1C(=O)NC(CO)(C)C

InChI:

InChI=1/C12H17NO3/c1-12(2,8-14)13-11(15)9-6-4-5-7-10(9)16-3/h4-7,14H,8H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8744 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.03327	SlogP: 1.1959	Reactive groups: 0

Topological Properties
Globularity: 0.0678819	Sterimol/B1: 2.37649	Sterimol/B2: 3.81521	Sterimol/B3: 4.87272
Sterimol/B4: 6.13031	Sterimol/L: 13.0879

Surface and Volume Properties
Accessible surface: 448.577	Positive charged surface: 324.266	Negative charged surface: 124.312	Volume: 222.625
Hydrophobic surface: 349.012	Hydrophilic surface: 99.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.