MMsINC Database Search


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MMsINC code: MMs00773715

Type: Neutral
Formula: C₁₄H₁₅NO₇

SMILES:

O(C(=O)c1cc(cc(NC(=O)CCC(O)=O)c1)C(OC)=O)C

InChI:

InChI=1/C14H15NO7/c1-21-13(19)8-5-9(14(20)22-2)7-10(6-8)15-11(16)3-4-12(17)18/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6851 kcal/mol

Physical Properties
Molecular Weight: 309.274 g/mol	logS: -2.11011	SlogP: 1.0631	Reactive groups: 0

Topological Properties
Globularity: 0.019401	Sterimol/B1: 1.969	Sterimol/B2: 2.8449	Sterimol/B3: 2.97282
Sterimol/B4: 9.51873	Sterimol/L: 17.5512

Surface and Volume Properties
Accessible surface: 564.917	Positive charged surface: 398.156	Negative charged surface: 166.761	Volume: 270.75
Hydrophobic surface: 340.324	Hydrophilic surface: 224.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00773716
CHEMBRIDGE-ZINC04628546