MMsINC Database Search


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MMsINC code: MMs01475392

Type: Neutral
Formula: C₂₀H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N2CCc3c(C2)cccc3)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H20N2O7/c1-27-17-9-15(16(22(25)26)10-18(17)28-2)20(24)29-12-19(23)21-8-7-13-5-3-4-6-14(13)11-21/h3-6,9-10H,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.784 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -4.67595	SlogP: 2.62007	Reactive groups: 0

Topological Properties
Globularity: 0.0286508	Sterimol/B1: 2.47098	Sterimol/B2: 3.21914	Sterimol/B3: 3.67805
Sterimol/B4: 8.93979	Sterimol/L: 19.9117

Surface and Volume Properties
Accessible surface: 658.905	Positive charged surface: 430.237	Negative charged surface: 228.667	Volume: 355.75
Hydrophobic surface: 507.72	Hydrophilic surface: 151.185

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.