MMsINC Database Search


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MMsINC code: MMs01739016

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CC)CC

InChI:

InChI=1/C12H17NO3/c1-5-9(14)11-7(3)10(8(4)13-11)12(15)16-6-2/h13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3839 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.67786	SlogP: 2.40094	Reactive groups: 0

Topological Properties
Globularity: 0.0602459	Sterimol/B1: 2.81725	Sterimol/B2: 3.58107	Sterimol/B3: 4.14042
Sterimol/B4: 5.59337	Sterimol/L: 15.2632

Surface and Volume Properties
Accessible surface: 473.086	Positive charged surface: 312.205	Negative charged surface: 160.88	Volume: 226.375
Hydrophobic surface: 345.081	Hydrophilic surface: 128.005

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.