MMsINC Database Search


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MMsINC code: MMs02991076

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C(\C=C\C)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15NO4/c1-2-6-16(13-7-4-3-5-8-13)22-17(19)14-9-11-15(12-10-14)18(20)21/h2-12,16H,1H3/b6-2+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7091 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.15137	SlogP: 4.1645	Reactive groups: 0

Topological Properties
Globularity: 0.127414	Sterimol/B1: 2.23207	Sterimol/B2: 2.27186	Sterimol/B3: 5.08782
Sterimol/B4: 8.31279	Sterimol/L: 15.8058

Surface and Volume Properties
Accessible surface: 544.498	Positive charged surface: 263.009	Negative charged surface: 281.489	Volume: 283.25
Hydrophobic surface: 420.481	Hydrophilic surface: 124.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.