MMsINC Database Search


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MMsINC code: MMs02302728

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O(C(=O)C(CCc1ccccc1[N+](=O)[O-])C(OCC)=O)CC

InChI:

InChI=1/C15H19NO6/c1-3-21-14(17)12(15(18)22-4-2)10-9-11-7-5-6-8-13(11)16(19)20/h5-8,12H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9137 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -3.63915	SlogP: 2.26977	Reactive groups: 0

Topological Properties
Globularity: 0.0660504	Sterimol/B1: 2.49392	Sterimol/B2: 3.23669	Sterimol/B3: 3.82951
Sterimol/B4: 7.85419	Sterimol/L: 15.3189

Surface and Volume Properties
Accessible surface: 554.021	Positive charged surface: 335.783	Negative charged surface: 218.239	Volume: 286.625
Hydrophobic surface: 394.184	Hydrophilic surface: 159.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.