MMsINC Database Search


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MMsINC code: MMs00859980

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccc(cc1)C(OC)=O)CC

InChI:

InChI=1/C22H20N2O6/c1-4-30-22(27)17-12-23-18-10-7-14(21(26)29-3)11-16(18)19(17)24-15-8-5-13(6-9-15)20(25)28-2/h5-12H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.309 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -5.06614	SlogP: 3.7283	Reactive groups: 0

Topological Properties
Globularity: 0.125799	Sterimol/B1: 2.52806	Sterimol/B2: 3.99699	Sterimol/B3: 4.77079
Sterimol/B4: 11.7484	Sterimol/L: 18.0142

Surface and Volume Properties
Accessible surface: 696.433	Positive charged surface: 498.313	Negative charged surface: 195.429	Volume: 377.5
Hydrophobic surface: 535.164	Hydrophilic surface: 161.269

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.