MMsINC Database Search


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MMsINC code: MMs02219956

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

OCc1ccccc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H11NO3/c15-9-11-3-1-2-4-13(11)10-5-7-12(8-6-10)14(16)17/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4709 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -4.37251	SlogP: 3.0205	Reactive groups: 0

Topological Properties
Globularity: 0.0632745	Sterimol/B1: 2.76687	Sterimol/B2: 2.94365	Sterimol/B3: 3.54376
Sterimol/B4: 5.89381	Sterimol/L: 13.5048

Surface and Volume Properties
Accessible surface: 431.592	Positive charged surface: 206.803	Negative charged surface: 220.605	Volume: 211.375
Hydrophobic surface: 295.012	Hydrophilic surface: 136.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.