MMsINC Database Search


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MMsINC code: MMs00065036

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1cc(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C13H17NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h7H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3007 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.1714	SlogP: 2.05184	Reactive groups: 0

Topological Properties
Globularity: 0.0292816	Sterimol/B1: 1.97639	Sterimol/B2: 2.46473	Sterimol/B3: 2.62675
Sterimol/B4: 8.87255	Sterimol/L: 12.3025

Surface and Volume Properties
Accessible surface: 514.431	Positive charged surface: 371.747	Negative charged surface: 142.684	Volume: 247.125
Hydrophobic surface: 405.064	Hydrophilic surface: 109.367

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.