MMsINC Database Search


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MMsINC code: MMs02667686

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H11NO4/c16-14(9-11-5-2-1-3-6-11)19-13-8-4-7-12(10-13)15(17)18/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9553 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.35064	SlogP: 2.74287	Reactive groups: 0

Topological Properties
Globularity: 0.0831198	Sterimol/B1: 2.18458	Sterimol/B2: 4.33543	Sterimol/B3: 4.46082
Sterimol/B4: 4.95633	Sterimol/L: 14.8408

Surface and Volume Properties
Accessible surface: 487.172	Positive charged surface: 234.891	Negative charged surface: 252.281	Volume: 234.625
Hydrophobic surface: 376.601	Hydrophilic surface: 110.571

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.