MMsINC Database Search


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MMsINC code: MMs01985515

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(CCCC)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C13H17NO4/c1-3-4-8-18-13(16)14-11-7-5-6-10(9-11)12(15)17-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3425 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -3.08972	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0163011	Sterimol/B1: 2.66233	Sterimol/B2: 2.97919	Sterimol/B3: 3.99444
Sterimol/B4: 5.92831	Sterimol/L: 17.3062

Surface and Volume Properties
Accessible surface: 522.398	Positive charged surface: 374.219	Negative charged surface: 148.179	Volume: 247.75
Hydrophobic surface: 399.907	Hydrophilic surface: 122.491

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.