MMsINC Database Search


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MMsINC code: MMs02365008

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C22H19NO3/c24-22(19-14-8-3-9-15-19)21(18-12-6-2-7-13-18)20(16-23(25)26)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3856 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.85836	SlogP: 4.7136	Reactive groups: 1

Topological Properties
Globularity: 0.248731	Sterimol/B1: 3.25295	Sterimol/B2: 5.77482	Sterimol/B3: 6.04386
Sterimol/B4: 6.54313	Sterimol/L: 14.5976

Surface and Volume Properties
Accessible surface: 578.407	Positive charged surface: 288.86	Negative charged surface: 289.547	Volume: 338.75
Hydrophobic surface: 488.369	Hydrophilic surface: 90.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.