MMsINC Database Search


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MMsINC code: MMs01986871

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1ccc(NC(OCC)=O)cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7614 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.90171	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0141812	Sterimol/B1: 2.73285	Sterimol/B2: 2.85934	Sterimol/B3: 3.79122
Sterimol/B4: 4.00105	Sterimol/L: 19.2142

Surface and Volume Properties
Accessible surface: 524.821	Positive charged surface: 358.899	Negative charged surface: 165.922	Volume: 245.5
Hydrophobic surface: 379.333	Hydrophilic surface: 145.488

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.