MMsINC Database Search


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MMsINC code: MMs02636646

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

O1\C(\c2c(cc([N+](=O)[O-])cc2)C1=O)=C\c1ccc(O)cc1

InChI:

InChI=1/C15H9NO5/c17-11-4-1-9(2-5-11)7-14-12-6-3-10(16(19)20)8-13(12)15(18)21-14/h1-8,17H/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.922 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -4.97677	SlogP: 2.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0596476	Sterimol/B1: 2.20559	Sterimol/B2: 3.99761	Sterimol/B3: 4.86261
Sterimol/B4: 5.33279	Sterimol/L: 13.4108

Surface and Volume Properties
Accessible surface: 462.273	Positive charged surface: 213.17	Negative charged surface: 249.102	Volume: 239.875
Hydrophobic surface: 258.605	Hydrophilic surface: 203.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.