MMsINC Database Search


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MMsINC code: MMs03329717

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)NOC(=O)CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.717 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -2.32211	SlogP: 0.8623	Reactive groups: 1

Topological Properties
Globularity: 0.00804694	Sterimol/B1: 2.37516	Sterimol/B2: 2.37564	Sterimol/B3: 2.94734
Sterimol/B4: 5.25137	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 485.015	Positive charged surface: 297.84	Negative charged surface: 187.174	Volume: 227.625
Hydrophobic surface: 354.296	Hydrophilic surface: 130.719

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.