MMsINC Database Search


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MMsINC code: MMs03197047

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H15NO5/c1-22-14-5-3-4-13(11-14)16(19)8-6-12-7-9-17(23-2)15(10-12)18(20)21/h3-11H,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.702 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.8545	SlogP: 3.5081	Reactive groups: 1

Topological Properties
Globularity: 0.00374208	Sterimol/B1: 2.37473	Sterimol/B2: 2.37784	Sterimol/B3: 4.19487
Sterimol/B4: 5.06729	Sterimol/L: 18.6123

Surface and Volume Properties
Accessible surface: 564.994	Positive charged surface: 321.303	Negative charged surface: 243.691	Volume: 287.5
Hydrophobic surface: 438.01	Hydrophilic surface: 126.984

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.