MMsINC Database Search


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MMsINC code: MMs02221524

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O(Cc1ccccc1)c1cc[n+]([O-])cc1C(O)=O

InChI:

InChI=1/C13H11NO4/c15-13(16)11-8-14(17)7-6-12(11)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7049 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.24771	SlogP: 1.8636	Reactive groups: 0

Topological Properties
Globularity: 0.0832533	Sterimol/B1: 3.617	Sterimol/B2: 3.62077	Sterimol/B3: 4.74305
Sterimol/B4: 4.97523	Sterimol/L: 14.6132

Surface and Volume Properties
Accessible surface: 461.202	Positive charged surface: 235.022	Negative charged surface: 226.181	Volume: 221.875
Hydrophobic surface: 324.28	Hydrophilic surface: 136.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02221525
NCID-ZINC01558552