MMsINC Database Search


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MMsINC code: MMs01584159

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C14H13NO5/c16-11-4-1-3-10(7-11)14(18)20-9-13(17)15-8-12-5-2-6-19-12/h1-7,16H,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.761 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.0967	SlogP: 1.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0195914	Sterimol/B1: 2.55393	Sterimol/B2: 2.99598	Sterimol/B3: 3.45134
Sterimol/B4: 5.44029	Sterimol/L: 17.9871

Surface and Volume Properties
Accessible surface: 531.982	Positive charged surface: 297.963	Negative charged surface: 234.019	Volume: 251.125
Hydrophobic surface: 371.036	Hydrophilic surface: 160.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.