MMsINC Database Search


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MMsINC code: MMs00626944

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C20H17NO3/c22-21(23)19-10-6-18(7-11-19)15-24-20-12-8-17(9-13-20)14-16-4-2-1-3-5-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9745 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -6.10977	SlogP: 5.03097	Reactive groups: 0

Topological Properties
Globularity: 0.0616984	Sterimol/B1: 2.40741	Sterimol/B2: 3.69889	Sterimol/B3: 3.83766
Sterimol/B4: 5.78125	Sterimol/L: 18.6618

Surface and Volume Properties
Accessible surface: 592.802	Positive charged surface: 297.153	Negative charged surface: 295.649	Volume: 310.5
Hydrophobic surface: 502.793	Hydrophilic surface: 90.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.