MMsINC Database Search


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MMsINC code: MMs01490106

Type: Neutral
Formula: C₂₂H₁₅NO₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1cc([N+](=O)[O-])c(cc1)
C

InChI:

InChI=1/C22H15NO6/c1-13-6-7-15(10-18(13)23(26)27)22(25)28-12-16-11-20(24)29-19-9-8-14-4-2-3-5-17(14)21(16)19/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.469 kcal/mol

Physical Properties
Molecular Weight: 389.363 g/mol	logS: -7.78524	SlogP: 4.21582	Reactive groups: 0

Topological Properties
Globularity: 0.0126505	Sterimol/B1: 2.67579	Sterimol/B2: 2.92046	Sterimol/B3: 5.44426
Sterimol/B4: 5.87159	Sterimol/L: 17.5385

Surface and Volume Properties
Accessible surface: 610.793	Positive charged surface: 278.036	Negative charged surface: 323.759	Volume: 343
Hydrophobic surface: 432.49	Hydrophilic surface: 178.303

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.