MMsINC Database Search


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MMsINC code: MMs01727799

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccc(cc1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9637 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -4.68734	SlogP: 3.4708	Reactive groups: 0

Topological Properties
Globularity: 0.00153741	Sterimol/B1: 2.13295	Sterimol/B2: 2.1857	Sterimol/B3: 2.49043
Sterimol/B4: 5.29505	Sterimol/L: 16.3848

Surface and Volume Properties
Accessible surface: 464.997	Positive charged surface: 206.6	Negative charged surface: 258.396	Volume: 226.75
Hydrophobic surface: 329.776	Hydrophilic surface: 135.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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.