MMsINC Database Search


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MMsINC code: MMs00004201

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O(C(=O)c1ccc(N)cc1O)c1ccccc1

InChI:

InChI=1/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3898 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.85787	SlogP: 2.1936	Reactive groups: 0

Topological Properties
Globularity: 0.0589398	Sterimol/B1: 3.34165	Sterimol/B2: 3.39954	Sterimol/B3: 3.87834
Sterimol/B4: 4.13567	Sterimol/L: 14.9338

Surface and Volume Properties
Accessible surface: 446.067	Positive charged surface: 266.374	Negative charged surface: 179.693	Volume: 215.125
Hydrophobic surface: 316.969	Hydrophilic surface: 129.098

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: no related molecules available.