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MMsINC code: MMs01428691

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)CC(=O)c1cc(n(CCC)c1C)
C

InChI:

InChI=1/C20H22N2O7/c1-5-6-21-12(2)7-17(13(21)3)18(23)11-29-20(25)15-8-14(19(24)28-4)9-16(10-15)22(26)27/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9869 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.53081	SlogP: 3.51584	Reactive groups: 0

Topological Properties
Globularity: 0.0124093	Sterimol/B1: 2.49102	Sterimol/B2: 3.67191	Sterimol/B3: 5.06136
Sterimol/B4: 5.88791	Sterimol/L: 22.3071

Surface and Volume Properties
Accessible surface: 698.769	Positive charged surface: 414.161	Negative charged surface: 284.608	Volume: 369.625
Hydrophobic surface: 474.063	Hydrophilic surface: 224.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.