MMsINC Database Search


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MMsINC code: MMs02191219

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O(c1cc(ccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H11NO3/c1-10-3-2-4-13(9-10)17-12-7-5-11(6-8-12)14(15)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9072 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -4.43174	SlogP: 3.69552	Reactive groups: 0

Topological Properties
Globularity: 0.100464	Sterimol/B1: 2.25663	Sterimol/B2: 2.54626	Sterimol/B3: 4.02636
Sterimol/B4: 6.25464	Sterimol/L: 13.5766

Surface and Volume Properties
Accessible surface: 439.051	Positive charged surface: 210.986	Negative charged surface: 228.064	Volume: 213.875
Hydrophobic surface: 357.323	Hydrophilic surface: 81.728

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.