MMsINC Database Search


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MMsINC code: MMs02651985

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC(OCC)=O)c1ccc2c(cccc2)c1\C=C(/[N+](=O)[O-])\C

InChI:

InChI=1/C17H17NO5/c1-3-22-17(19)11-23-16-9-8-13-6-4-5-7-14(13)15(16)10-12(2)18(20)21/h4-10H,3,11H2,1-2H3/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.519 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -5.36152	SlogP: 3.4192	Reactive groups: 1

Topological Properties
Globularity: 0.0394396	Sterimol/B1: 2.97774	Sterimol/B2: 4.02957	Sterimol/B3: 4.22856
Sterimol/B4: 6.97958	Sterimol/L: 17.0457

Surface and Volume Properties
Accessible surface: 560.209	Positive charged surface: 327.971	Negative charged surface: 223.099	Volume: 295.625
Hydrophobic surface: 445.678	Hydrophilic surface: 114.531

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.