MMsINC Database Search


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MMsINC code: MMs02883710

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)COCC)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.809 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.76576	SlogP: 1.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0159365	Sterimol/B1: 2.37482	Sterimol/B2: 2.54613	Sterimol/B3: 3.2643
Sterimol/B4: 6.64068	Sterimol/L: 18.1478

Surface and Volume Properties
Accessible surface: 532.324	Positive charged surface: 367.184	Negative charged surface: 165.14	Volume: 245.375
Hydrophobic surface: 389.875	Hydrophilic surface: 142.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.