MMsINC Database Search


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MMsINC code: MMs03962814

Type: Neutral
Formula: C₁₃H₉NO₅

SMILES:

o1c(ccc1\C=C/[N+](=O)[O-])-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H9NO5/c15-13(16)10-3-1-2-9(8-10)12-5-4-11(19-12)6-7-14(17)18/h1-8H,(H,15,16)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3683 kcal/mol

Physical Properties
Molecular Weight: 259.217 g/mol	logS: -4.50787	SlogP: 2.8922	Reactive groups: 1

Topological Properties
Globularity: 0.0309446	Sterimol/B1: 2.82768	Sterimol/B2: 2.93505	Sterimol/B3: 2.97991
Sterimol/B4: 6.90794	Sterimol/L: 12.8801

Surface and Volume Properties
Accessible surface: 461.369	Positive charged surface: 230.79	Negative charged surface: 230.578	Volume: 226.75
Hydrophobic surface: 292.16	Hydrophilic surface: 169.209

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

MMs03962815
VITASM-ZINC04739232