MMsINC Database Search


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MMsINC code: MMs01992561

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1C

InChI:

InChI=1/C22H15NO5/c1-13-4-2-3-5-17(13)20-21(25)18-11-10-16(24)12-19(18)28-22(20)14-6-8-15(9-7-14)23(26)27/h2-12,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.66 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -7.22818	SlogP: 4.75242	Reactive groups: 1

Topological Properties
Globularity: 0.142763	Sterimol/B1: 2.28834	Sterimol/B2: 3.86635	Sterimol/B3: 6.13989
Sterimol/B4: 7.12019	Sterimol/L: 15.3078

Surface and Volume Properties
Accessible surface: 580.217	Positive charged surface: 294.467	Negative charged surface: 285.75	Volume: 337.5
Hydrophobic surface: 419.665	Hydrophilic surface: 160.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.