MMsINC Database Search


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MMsINC code: MMs01419451

Type: Neutral
Formula: C₂₁H₂₂N₂O₇

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H22N2O7/c1-23(2)17-7-5-6-13(11-17)21(27)30-12-18(24)22-16-9-14(19(25)28-3)8-15(10-16)20(26)29-4/h5-11H,12H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.606 kcal/mol

Physical Properties
Molecular Weight: 414.414 g/mol	logS: -4.45391	SlogP: 2.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0175422	Sterimol/B1: 2.92131	Sterimol/B2: 3.66864	Sterimol/B3: 5.5687
Sterimol/B4: 5.81833	Sterimol/L: 22.5147

Surface and Volume Properties
Accessible surface: 735.371	Positive charged surface: 540.42	Negative charged surface: 194.95	Volume: 382.125
Hydrophobic surface: 568.963	Hydrophilic surface: 166.408

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.