MMsINC Database Search


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MMsINC code: MMs00351439

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C(=O)C(=O)Nc1ccccc1C(OC)=O)CC

InChI:

InChI=1/C12H13NO5/c1-3-18-12(16)10(14)13-9-7-5-4-6-8(9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6817 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -2.70408	SlogP: 0.9748	Reactive groups: 0

Topological Properties
Globularity: 0.022265	Sterimol/B1: 2.55121	Sterimol/B2: 3.0865	Sterimol/B3: 5.11399
Sterimol/B4: 5.71071	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 487.882	Positive charged surface: 331.567	Negative charged surface: 156.315	Volume: 230.25
Hydrophobic surface: 347.786	Hydrophilic surface: 140.096

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.