MMsINC Database Search


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MMsINC code: MMs02303797

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(C)c1c([N+](=O)[O-])c(cc(OC)c1OC)CCC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H21NO7/c1-24-14-7-5-6-12(10-14)15(21)9-8-13-11-16(25-2)18(26-3)19(27-4)17(13)20(22)23/h5-7,10-11H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.963 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -4.39283	SlogP: 3.44467	Reactive groups: 0

Topological Properties
Globularity: 0.0887287	Sterimol/B1: 4.21573	Sterimol/B2: 4.28854	Sterimol/B3: 5.2416
Sterimol/B4: 6.06409	Sterimol/L: 18.4634

Surface and Volume Properties
Accessible surface: 638.995	Positive charged surface: 452.585	Negative charged surface: 186.41	Volume: 347.75
Hydrophobic surface: 518.318	Hydrophilic surface: 120.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.