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MMsINC code: MMs01370212

Type: Neutral
Formula: C₂₀H₂₀N₂O₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)CNC(=O)c2cc(cc(c2)C)C)COC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0797 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -5.46607	SlogP: 3.08414	Reactive groups: 1

Topological Properties
Globularity: 0.00653009	Sterimol/B1: 2.39026	Sterimol/B2: 2.44532	Sterimol/B3: 2.81146
Sterimol/B4: 8.96318	Sterimol/L: 20.2683

Surface and Volume Properties
Accessible surface: 683.019	Positive charged surface: 405.004	Negative charged surface: 278.015	Volume: 355.75
Hydrophobic surface: 460.452	Hydrophilic surface: 222.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.