MMsINC Database Search


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MMsINC code: MMs01549160

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(Cc2ccccc2)CC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O7/c1-4-21(12-14-8-6-5-7-9-14)19(23)13-29-20(24)15-10-17(27-2)18(28-3)11-16(15)22(25)26/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.69 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.81929	SlogP: 3.0839	Reactive groups: 0

Topological Properties
Globularity: 0.122035	Sterimol/B1: 1.969	Sterimol/B2: 3.79087	Sterimol/B3: 6.44159
Sterimol/B4: 8.68386	Sterimol/L: 18.5269

Surface and Volume Properties
Accessible surface: 676.8	Positive charged surface: 432.69	Negative charged surface: 244.11	Volume: 365.625
Hydrophobic surface: 508.474	Hydrophilic surface: 168.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.