MMsINC Database Search


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MMsINC code: MMs03285286

Type: Neutral
Formula: C₂₃H₁₆NO₃+

SMILES:

[o+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C23H16NO3/c25-24(26)21-14-8-7-13-20(21)23-16-19(17-9-3-1-4-10-17)15-22(27-23)18-11-5-2-6-12-18/h1-16H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.396 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -9.26475	SlogP: 6.4699	Reactive groups: 0

Topological Properties
Globularity: 0.0555633	Sterimol/B1: 3.52473	Sterimol/B2: 3.97985	Sterimol/B3: 5.37859
Sterimol/B4: 8.53751	Sterimol/L: 14.4129

Surface and Volume Properties
Accessible surface: 596.748	Positive charged surface: 261.463	Negative charged surface: 316.339	Volume: 338
Hydrophobic surface: 536.114	Hydrophilic surface: 60.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.