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PUBCHEM-ZINC06117140

MMsINC code: MMs03546122

Type: Ionized
Formula: C₂₁H₂₂NO₇+

SMILES:

O1C(CO)C(O)C(O)C([NH3+])C1OCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H21NO7/c22-16-20(27)19(26)15(8-23)29-21(16)28-9-10-5-6-13-14(7-10)18(25)12-4-2-1-3-11(12)17(13)24/h1-7,15-16,19-21,23,26-27H,8-9,22H2/p+1/t15-,16-,19-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.959 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.407 g/mol	logS: -3.23276	SlogP: -0.7055	Reactive groups: 0

Topological Properties
Globularity: 0.081366	Sterimol/B1: 3.48462	Sterimol/B2: 3.92159	Sterimol/B3: 5.06357
Sterimol/B4: 5.07994	Sterimol/L: 19.0022

Surface and Volume Properties
Accessible surface: 645.763	Positive charged surface: 420.174	Negative charged surface: 225.589	Volume: 357
Hydrophobic surface: 387.861	Hydrophilic surface: 257.902

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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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Parent related molecule:

MMs03546121
PUBCHEM-ZINC06117140