MMsINC Database Search


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MMsINC code: MMs02711343

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

Oc1cc(C)c(C(OC(C)C)=O)c(-c2ccccc2[N+](=O)[O-])c1C(OC)=O

InChI:

InChI=1/C19H19NO7/c1-10(2)27-19(23)15-11(3)9-14(21)17(18(22)26-4)16(15)12-7-5-6-8-13(12)20(24)25/h5-10,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.894 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -6.13134	SlogP: 3.62762	Reactive groups: 0

Topological Properties
Globularity: 0.157471	Sterimol/B1: 2.56872	Sterimol/B2: 4.08006	Sterimol/B3: 4.75387
Sterimol/B4: 9.59142	Sterimol/L: 14.5598

Surface and Volume Properties
Accessible surface: 583.618	Positive charged surface: 350.062	Negative charged surface: 233.282	Volume: 335.5
Hydrophobic surface: 401.398	Hydrophilic surface: 182.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.