MMsINC Database Search


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MMsINC code: MMs01722728

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O(c1ccc(cc1)C(OCC(=O)N)=O)c1ccc(cc1)C(OCC(=O)N)=O

InChI:

InChI=1/C18H16N2O7/c19-15(21)9-25-17(23)11-1-5-13(6-2-11)27-14-7-3-12(4-8-14)18(24)26-10-16(20)22/h1-8H,9-10H2,(H2,19,21)(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0218 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.48817	SlogP: 0.7631	Reactive groups: 0

Topological Properties
Globularity: 0.03001	Sterimol/B1: 3.37	Sterimol/B2: 3.63125	Sterimol/B3: 4.10729
Sterimol/B4: 4.93519	Sterimol/L: 22.2889

Surface and Volume Properties
Accessible surface: 650.807	Positive charged surface: 391.202	Negative charged surface: 259.605	Volume: 325.875
Hydrophobic surface: 345.247	Hydrophilic surface: 305.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.