MMsINC Database Search


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MMsINC code: MMs01484822

Type: Neutral
Formula: C₂₂H₁₅NO₇

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1cc([N+](=O)[O-])c(OC)c
c1

InChI:

InChI=1/C22H15NO7/c1-28-18-8-7-14(10-17(18)23(26)27)22(25)29-12-15-11-20(24)30-19-9-6-13-4-2-3-5-16(13)21(15)19/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.156 kcal/mol

Physical Properties
Molecular Weight: 405.362 g/mol	logS: -7.67515	SlogP: 3.916	Reactive groups: 0

Topological Properties
Globularity: 0.0111197	Sterimol/B1: 2.62591	Sterimol/B2: 2.84678	Sterimol/B3: 4.6152
Sterimol/B4: 7.02072	Sterimol/L: 18.3821

Surface and Volume Properties
Accessible surface: 642.043	Positive charged surface: 323.491	Negative charged surface: 310.081	Volume: 348.625
Hydrophobic surface: 453.846	Hydrophilic surface: 188.197

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.