MMsINC Database Search


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MMsINC code: MMs01538478

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)c(cc1[N+](=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.405 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.46892	SlogP: 3.49452	Reactive groups: 0

Topological Properties
Globularity: 0.0164143	Sterimol/B1: 1.969	Sterimol/B2: 3.109	Sterimol/B3: 3.41259
Sterimol/B4: 8.69123	Sterimol/L: 21.6594

Surface and Volume Properties
Accessible surface: 694.526	Positive charged surface: 427.478	Negative charged surface: 267.048	Volume: 366
Hydrophobic surface: 496.051	Hydrophilic surface: 198.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.