MMsINC Database Search


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MMsINC code: MMs02991077

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1641 kcal/mol

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

Topological Properties
Globularity: 0.128491	Sterimol/B1: 2.21076	Sterimol/B2: 2.42961	Sterimol/B3: 5.0095
Sterimol/B4: 8.34084	Sterimol/L: 15.7109

Surface and Volume Properties
Accessible surface: 547.261	Positive charged surface: 265.572	Negative charged surface: 281.689	Volume: 282.5
Hydrophobic surface: 422.698	Hydrophilic surface: 124.563

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.