MMsINC Database Search


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MMsINC code: MMs00454239

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O(C(=O)C)c1cc2c(NC(=O)C=C2C)cc1OC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7265 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.25263	SlogP: 1.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0621155	Sterimol/B1: 2.75653	Sterimol/B2: 3.35533	Sterimol/B3: 4.23313
Sterimol/B4: 6.41933	Sterimol/L: 12.9253

Surface and Volume Properties
Accessible surface: 492.721	Positive charged surface: 274.586	Negative charged surface: 218.135	Volume: 247
Hydrophobic surface: 340.861	Hydrophilic surface: 151.86

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.