MMsINC Database Search


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MMsINC code: MMs01723810

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)C(Oc2ccccc2)C)COC1

InChI:

InChI=1/C18H17NO7/c1-12(26-16-5-3-2-4-6-16)18(20)24-10-14-8-15(19(21)22)7-13-9-23-11-25-17(13)14/h2-8,12H,9-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8269 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.74969	SlogP: 3.5048	Reactive groups: 0

Topological Properties
Globularity: 0.0315095	Sterimol/B1: 2.36131	Sterimol/B2: 4.7439	Sterimol/B3: 5.36508
Sterimol/B4: 5.77794	Sterimol/L: 17.9483

Surface and Volume Properties
Accessible surface: 608.983	Positive charged surface: 345.589	Negative charged surface: 263.394	Volume: 316.125
Hydrophobic surface: 408.126	Hydrophilic surface: 200.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.