MMsINC Database Search


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MMsINC code: MMs02303095

Type: Ionized
Formula: C₂₂H₂₁N₂O₅+

SMILES:

O1CC[NH+](CC1)Cc1c2c(ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C22H20N2O5/c25-22(17-5-8-18(9-6-17)24(26)27)29-21-10-7-16-3-1-2-4-19(16)20(21)15-23-11-13-28-14-12-23/h1-10H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.586 kcal/mol

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -6.30559	SlogP: 2.6487	Reactive groups: 0

Topological Properties
Globularity: 0.121816	Sterimol/B1: 3.42734	Sterimol/B2: 3.74692	Sterimol/B3: 4.33759
Sterimol/B4: 8.71063	Sterimol/L: 17.5291

Surface and Volume Properties
Accessible surface: 639.342	Positive charged surface: 363.318	Negative charged surface: 267.793	Volume: 371
Hydrophobic surface: 500.896	Hydrophilic surface: 138.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02303094
NCID-ZINC01666968