MMsINC Database Search


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MMsINC code: MMs00135959

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1c(ccc1\C=C\[N+](=O)[O-])-c1ccccc1C(OC)=O

InChI:

InChI=1/C14H11NO5/c1-19-14(16)12-5-3-2-4-11(12)13-7-6-10(20-13)8-9-15(17)18/h2-9H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3027 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.9202	SlogP: 2.9806	Reactive groups: 1

Topological Properties
Globularity: 0.0999069	Sterimol/B1: 2.47431	Sterimol/B2: 2.50906	Sterimol/B3: 4.61784
Sterimol/B4: 8.22426	Sterimol/L: 14.4664

Surface and Volume Properties
Accessible surface: 492.438	Positive charged surface: 272.126	Negative charged surface: 220.312	Volume: 244.5
Hydrophobic surface: 379.136	Hydrophilic surface: 113.302

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.