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MMsINC code: MMs00060020

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(OC)=O

InChI:

InChI=1/C12H15NO5/c1-16-9-4-8(5-10(6-9)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9053 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -2.03994	SlogP: 0.6066	Reactive groups: 1

Topological Properties
Globularity: 0.0119462	Sterimol/B1: 2.37569	Sterimol/B2: 2.37592	Sterimol/B3: 3.00888
Sterimol/B4: 6.82032	Sterimol/L: 16.5519

Surface and Volume Properties
Accessible surface: 491.05	Positive charged surface: 375.026	Negative charged surface: 116.024	Volume: 235.75
Hydrophobic surface: 377.778	Hydrophilic surface: 113.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.