MMsINC Database Search


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MMsINC code: MMs01644034

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

O1c2cc(ccc2OC1)Cn1c(C)c(cc1C)C(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H20N2O6/c1-14-9-17(19(25)12-28-20-6-4-3-5-18(20)24(26)27)15(2)23(14)11-16-7-8-21-22(10-16)30-13-29-21/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.414 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -5.01175	SlogP: 4.31824	Reactive groups: 0

Topological Properties
Globularity: 0.0862435	Sterimol/B1: 2.27335	Sterimol/B2: 2.45976	Sterimol/B3: 6.50175
Sterimol/B4: 7.28669	Sterimol/L: 19.3277

Surface and Volume Properties
Accessible surface: 654.868	Positive charged surface: 368.231	Negative charged surface: 286.636	Volume: 372.5
Hydrophobic surface: 481.729	Hydrophilic surface: 173.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.