MMsINC Database Search


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MMsINC code: MMs03544559

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\c2cc(C(O)=O)c(O)cc2)C1=O

InChI:

InChI=1/C17H11NO6/c19-13-6-5-9(7-11(13)16(21)22)18-8-12-15(20)10-3-1-2-4-14(10)24-17(12)23/h1-8,19-20H,(H,21,22)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.377 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -4.0133	SlogP: 2.681	Reactive groups: 0

Topological Properties
Globularity: 0.0235828	Sterimol/B1: 2.27967	Sterimol/B2: 3.39861	Sterimol/B3: 3.75165
Sterimol/B4: 4.92845	Sterimol/L: 17.3934

Surface and Volume Properties
Accessible surface: 538.849	Positive charged surface: 305.48	Negative charged surface: 233.369	Volume: 278.125
Hydrophobic surface: 306.741	Hydrophilic surface: 232.108

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03544560
PUBCHEM-ZINC06112556