MMsINC Database Search


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MMsINC code: MMs02415019

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C\C=C/c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-16(18)14-8-4-6-13(12-14)7-5-11-19-15-9-2-1-3-10-15/h1-10,12H,11H2/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8479 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -4.49921	SlogP: 3.687	Reactive groups: 0

Topological Properties
Globularity: 0.0956314	Sterimol/B1: 2.69988	Sterimol/B2: 3.57985	Sterimol/B3: 3.75544
Sterimol/B4: 6.33737	Sterimol/L: 14.4185

Surface and Volume Properties
Accessible surface: 486.592	Positive charged surface: 227.88	Negative charged surface: 258.713	Volume: 245.75
Hydrophobic surface: 379.565	Hydrophilic surface: 107.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.