MMsINC Database Search


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MMsINC code: MMs00748339

Type: Neutral
Formula: C₂₀H₂₀N₂O₇

SMILES:

O(C)c1cc(ccc1)C(=O)COC(=O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H20N2O7/c1-28-17-8-2-5-14(11-17)18(23)13-29-20(25)10-4-9-19(24)21-15-6-3-7-16(12-15)22(26)27/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.251 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -4.90061	SlogP: 3.1383	Reactive groups: 1

Topological Properties
Globularity: 0.00901398	Sterimol/B1: 3.00801	Sterimol/B2: 3.15894	Sterimol/B3: 3.52903
Sterimol/B4: 4.76026	Sterimol/L: 25.6372

Surface and Volume Properties
Accessible surface: 702.696	Positive charged surface: 408.681	Negative charged surface: 294.015	Volume: 359.375
Hydrophobic surface: 493.511	Hydrophilic surface: 209.185

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.