MMsINC Database Search


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MMsINC code: MMs02552044

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1c(ccc1\C=C\C(O)=O)-c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H11NO5/c1-9-2-5-11(12(8-9)15(18)19)13-6-3-10(20-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4212 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -5.271	SlogP: 3.26102	Reactive groups: 0

Topological Properties
Globularity: 0.0499091	Sterimol/B1: 2.50772	Sterimol/B2: 3.52941	Sterimol/B3: 4.06464
Sterimol/B4: 5.43856	Sterimol/L: 15.3197

Surface and Volume Properties
Accessible surface: 488.245	Positive charged surface: 240.477	Negative charged surface: 247.769	Volume: 241.875
Hydrophobic surface: 323.595	Hydrophilic surface: 164.65

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

MMs02552045
OAKWOOD-ZINC04294426