MMsINC Database Search


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MMsINC code: MMs01271826

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C(=O)C)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H13NO5/c1-8(14)18-7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2262 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -2.38423	SlogP: 0.9748	Reactive groups: 0

Topological Properties
Globularity: 0.0150557	Sterimol/B1: 2.53899	Sterimol/B2: 2.54357	Sterimol/B3: 3.16384
Sterimol/B4: 5.93865	Sterimol/L: 17.3032

Surface and Volume Properties
Accessible surface: 502.56	Positive charged surface: 326.504	Negative charged surface: 176.056	Volume: 228.875
Hydrophobic surface: 359.935	Hydrophilic surface: 142.625

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.