MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01796472

Type: Neutral
Formula: C₂₂H₂₀N₂O₇

SMILES:

O(c1cc2c(cc1)C(=O)N(CCCO)C2=O)c1cc2c(cc1)C(=O)N(CCCO)C2=O

InChI:

InChI=1/C22H20N2O7/c25-9-1-7-23-19(27)15-5-3-13(11-17(15)21(23)29)31-14-4-6-16-18(12-14)22(30)24(20(16)28)8-2-10-26/h3-6,11-12,25-26H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8438 kcal/mol

Physical Properties
Molecular Weight: 424.409 g/mol	logS: -4.26575	SlogP: 1.4357	Reactive groups: 0

Topological Properties
Globularity: 0.0573401	Sterimol/B1: 2.95772	Sterimol/B2: 3.44039	Sterimol/B3: 5.26806
Sterimol/B4: 8.04327	Sterimol/L: 20.482

Surface and Volume Properties
Accessible surface: 701.8	Positive charged surface: 448.37	Negative charged surface: 253.43	Volume: 375.625
Hydrophobic surface: 439.786	Hydrophilic surface: 262.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.