MMsINC Database Search


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MMsINC code: MMs01408058

Type: Neutral
Formula: C₁₉H₁₉NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(OC)c(OCC)cc2)COC1

InChI:

InChI=1/C19H19NO8/c1-3-26-16-5-4-12(8-17(16)24-2)19(21)27-10-14-7-15(20(22)23)6-13-9-25-11-28-18(13)14/h4-8H,3,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.393 kcal/mol

Physical Properties
Molecular Weight: 389.36 g/mol	logS: -4.77363	SlogP: 3.7584	Reactive groups: 0

Topological Properties
Globularity: 0.00925188	Sterimol/B1: 2.53412	Sterimol/B2: 2.69477	Sterimol/B3: 3.99787
Sterimol/B4: 7.94895	Sterimol/L: 18.0157

Surface and Volume Properties
Accessible surface: 659.197	Positive charged surface: 423.751	Negative charged surface: 235.445	Volume: 343
Hydrophobic surface: 443.046	Hydrophilic surface: 216.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.