MMsINC Database Search


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MMsINC code: MMs02904561

Type: Ionized
Formula: C₁₇H₁₀NO₈-

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)cc(O)c4)c2OC1)C(=O)[O-]

InChI:

InChI=1/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.151 kcal/mol

Physical Properties
Molecular Weight: 356.266 g/mol	logS: -5.80425	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0220103	Sterimol/B1: 3.12821	Sterimol/B2: 3.27323	Sterimol/B3: 5.01051
Sterimol/B4: 6.48917	Sterimol/L: 13.4293

Surface and Volume Properties
Accessible surface: 519.157	Positive charged surface: 271.846	Negative charged surface: 225.208	Volume: 286.25
Hydrophobic surface: 292.23	Hydrophilic surface: 226.927

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

MMs02904560
PUBCHEM-ZINC02584240