MMsINC Database Search


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MMsINC code: MMs00804811

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C22H15NO5/c24-20(16-7-2-1-3-8-16)14-13-17-9-4-5-12-21(17)28-22(25)18-10-6-11-19(15-18)23(26)27/h1-15H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.344 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -6.8678	SlogP: 4.7101	Reactive groups: 1

Topological Properties
Globularity: 0.0644752	Sterimol/B1: 3.46077	Sterimol/B2: 4.40075	Sterimol/B3: 4.50436
Sterimol/B4: 9.48759	Sterimol/L: 16.9358

Surface and Volume Properties
Accessible surface: 643.164	Positive charged surface: 276.028	Negative charged surface: 367.136	Volume: 344.25
Hydrophobic surface: 497.924	Hydrophilic surface: 145.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.