MMsINC Database Search


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MMsINC code: MMs00044558

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O(Cc1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0339 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -3.99339	SlogP: 3.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0870031	Sterimol/B1: 3.61702	Sterimol/B2: 3.62036	Sterimol/B3: 4.3815
Sterimol/B4: 4.84913	Sterimol/L: 14.0643

Surface and Volume Properties
Accessible surface: 445.531	Positive charged surface: 216.547	Negative charged surface: 228.984	Volume: 215.625
Hydrophobic surface: 366.817	Hydrophilic surface: 78.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.