MMsINC Database Search


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MMsINC code: MMs02500930

Type: Ionized
Formula: C₁₂H₈NO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0013 kcal/mol

Physical Properties
Molecular Weight: 246.198 g/mol	logS: -4.73733	SlogP: 1.19314	Reactive groups: 0

Topological Properties
Globularity: 0.0468851	Sterimol/B1: 2.71896	Sterimol/B2: 2.97658	Sterimol/B3: 3.30934
Sterimol/B4: 6.62489	Sterimol/L: 12.429

Surface and Volume Properties
Accessible surface: 404.482	Positive charged surface: 188.721	Negative charged surface: 211.314	Volume: 200.875
Hydrophobic surface: 230.873	Hydrophilic surface: 173.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02500929
NCID-ZINC05811596