MMsINC Database Search


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MMsINC code: MMs01483964

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C13H17NO4/c1-3-9(2)14-12(16)8-18-13(17)10-6-4-5-7-11(10)15/h4-7,9,15H,3,8H2,1-2H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6161 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.43342	SlogP: 1.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0507561	Sterimol/B1: 2.33767	Sterimol/B2: 3.058	Sterimol/B3: 5.07196
Sterimol/B4: 5.24954	Sterimol/L: 15.7194

Surface and Volume Properties
Accessible surface: 504.183	Positive charged surface: 329.334	Negative charged surface: 174.849	Volume: 243.125
Hydrophobic surface: 346.264	Hydrophilic surface: 157.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.