MMsINC Database Search


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MMsINC code: MMs03544560

Type: Ionized
Formula: C₁₇H₉NO₆-2

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)/p-1/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7331 kcal/mol

Physical Properties
Molecular Weight: 323.26 g/mol	logS: -4.5342	SlogP: 1.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0495585	Sterimol/B1: 2.61342	Sterimol/B2: 3.1684	Sterimol/B3: 4.16177
Sterimol/B4: 5.42105	Sterimol/L: 17.0797

Surface and Volume Properties
Accessible surface: 529.771	Positive charged surface: 245.293	Negative charged surface: 284.478	Volume: 273.5
Hydrophobic surface: 318.072	Hydrophilic surface: 211.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs03544559
PUBCHEM-ZINC06112556