MMsINC Database Search


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MMsINC code: MMs00124262

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O(C(=O)C)C=1c2c(NC(=O)C=1C(OCC)=O)cccc2

InChI:

InChI=1/C14H13NO5/c1-3-19-14(18)11-12(20-8(2)16)9-6-4-5-7-10(9)15-13(11)17/h4-7H,3H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8402 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.34971	SlogP: 1.476	Reactive groups: 0

Topological Properties
Globularity: 0.0257171	Sterimol/B1: 2.5345	Sterimol/B2: 3.1837	Sterimol/B3: 4.06943
Sterimol/B4: 6.79935	Sterimol/L: 14.6162

Surface and Volume Properties
Accessible surface: 495.656	Positive charged surface: 312.961	Negative charged surface: 182.695	Volume: 247.25
Hydrophobic surface: 352.725	Hydrophilic surface: 142.931

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.