MMsINC Database Search


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MMsINC code: MMs00376517

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

o1c(ccc1\C=C(/C(=O)C)\C(OCC)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15NO6/c1-3-23-17(20)15(11(2)19)10-14-8-9-16(24-14)12-4-6-13(7-5-12)18(21)22/h4-10H,3H2,1-2H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3177 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -5.88492	SlogP: 3.3903	Reactive groups: 1

Topological Properties
Globularity: 0.0707362	Sterimol/B1: 2.05941	Sterimol/B2: 2.40732	Sterimol/B3: 5.04911
Sterimol/B4: 8.64049	Sterimol/L: 16.1783

Surface and Volume Properties
Accessible surface: 557.138	Positive charged surface: 271.303	Negative charged surface: 285.835	Volume: 295.375
Hydrophobic surface: 387.753	Hydrophilic surface: 169.385

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.