MMsINC Database Search


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MMsINC code: MMs01402723

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(C)c1cc(C(OC(C(=O)NCc2ccc(OC)cc2)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O8/c1-12(19(23)21-11-13-5-7-14(27-2)8-6-13)30-20(24)15-9-17(28-3)18(29-4)10-16(15)22(25)26/h5-10,12H,11H2,1-4H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.158 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -4.97566	SlogP: 2.7487	Reactive groups: 0

Topological Properties
Globularity: 0.0334503	Sterimol/B1: 3.17048	Sterimol/B2: 3.24192	Sterimol/B3: 4.46681
Sterimol/B4: 8.32044	Sterimol/L: 22.6439

Surface and Volume Properties
Accessible surface: 707.389	Positive charged surface: 477.374	Negative charged surface: 230.016	Volume: 375.375
Hydrophobic surface: 522.956	Hydrophilic surface: 184.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.