MMsINC Database Search


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MMsINC code: MMs02500929

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1c2c3c(CCCc3c([N+](=O)[O-])cc2)c1C(O)=O

InChI:

InChI=1/C12H9NO5/c14-12(15)11-7-3-1-2-6-8(13(16)17)4-5-9(18-11)10(6)7/h4-5H,1-3H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.311 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.47688	SlogP: 2.52784	Reactive groups: 0

Topological Properties
Globularity: 0.0341292	Sterimol/B1: 2.78786	Sterimol/B2: 2.95905	Sterimol/B3: 3.13769
Sterimol/B4: 6.85067	Sterimol/L: 13.2271

Surface and Volume Properties
Accessible surface: 412.836	Positive charged surface: 228.68	Negative charged surface: 179.434	Volume: 202.125
Hydrophobic surface: 231.491	Hydrophilic surface: 181.345

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

MMs02500930
NCID-ZINC05811596