MMsINC Database Search


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MMsINC code: MMs01648279

Type: Neutral
Formula: C₁₉H₂₆N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC2CCCCCCC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H26N2O7/c1-26-16-10-14(15(21(24)25)11-17(16)27-2)19(23)28-12-18(22)20-13-8-6-4-3-5-7-9-13/h10-11,13H,3-9,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.483 kcal/mol

Physical Properties
Molecular Weight: 394.424 g/mol	logS: -5.33175	SlogP: 2.9979	Reactive groups: 0

Topological Properties
Globularity: 0.0393886	Sterimol/B1: 2.56814	Sterimol/B2: 3.4592	Sterimol/B3: 4.42964
Sterimol/B4: 8.63618	Sterimol/L: 19.1363

Surface and Volume Properties
Accessible surface: 666.165	Positive charged surface: 468.977	Negative charged surface: 197.188	Volume: 360.375
Hydrophobic surface: 508.669	Hydrophilic surface: 157.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.