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MMsINC code: MMs00547671

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

O1c2c(C=Cc3c1cccc3)c(cc([N+](=O)[O-])c2)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.639 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -4.529	SlogP: 3.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0747009	Sterimol/B1: 2.10388	Sterimol/B2: 4.10231	Sterimol/B3: 4.62119
Sterimol/B4: 5.84821	Sterimol/L: 12.5372

Surface and Volume Properties
Accessible surface: 462.666	Positive charged surface: 221.16	Negative charged surface: 241.506	Volume: 239
Hydrophobic surface: 297.648	Hydrophilic surface: 165.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00547672
CHEMBLOCK-ZINC04342846