MMsINC Database Search


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MMsINC code: MMs02825375

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1cc(cnc1)C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C13H17NO4/c1-8(2)17-12(15)10-5-11(7-14-6-10)13(16)18-9(3)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0104 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.19904	SlogP: 2.212	Reactive groups: 0

Topological Properties
Globularity: 0.0447517	Sterimol/B1: 2.23198	Sterimol/B2: 2.63254	Sterimol/B3: 4.68547
Sterimol/B4: 4.93743	Sterimol/L: 16.7024

Surface and Volume Properties
Accessible surface: 512.677	Positive charged surface: 355.28	Negative charged surface: 157.397	Volume: 247.5
Hydrophobic surface: 350.038	Hydrophilic surface: 162.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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.