MMsINC Database Search


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MMsINC code: MMs02256719

Type: Neutral
Formula: C₁₃H₁₁NO₅

SMILES:

o1c(ccc1CCC(O)=O)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H11NO5/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2757 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -4.23465	SlogP: 2.87197	Reactive groups: 0

Topological Properties
Globularity: 0.031156	Sterimol/B1: 2.64749	Sterimol/B2: 3.30302	Sterimol/B3: 3.35572
Sterimol/B4: 6.39294	Sterimol/L: 15.092

Surface and Volume Properties
Accessible surface: 482.225	Positive charged surface: 237.783	Negative charged surface: 244.442	Volume: 228.875
Hydrophobic surface: 295.363	Hydrophilic surface: 186.862

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

MMs02256720
NCID-ZINC01604213