MMsINC Database Search


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MMsINC code: MMs03911938

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c(-c2ccccc2)c([n+]([O-])c1-c1ccccc1O)C

InChI:

InChI=1/C16H13NO3/c1-11-15(12-7-3-2-4-8-12)20-16(17(11)19)13-9-5-6-10-14(13)18/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2361 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.56498	SlogP: 3.26102	Reactive groups: 0

Topological Properties
Globularity: 0.0317913	Sterimol/B1: 2.27208	Sterimol/B2: 2.38218	Sterimol/B3: 3.36899
Sterimol/B4: 6.96461	Sterimol/L: 15.2799

Surface and Volume Properties
Accessible surface: 486.532	Positive charged surface: 252.79	Negative charged surface: 233.742	Volume: 255.5
Hydrophobic surface: 412.116	Hydrophilic surface: 74.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.