MMsINC Database Search


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MMsINC code: MMs03427415

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(c1ccccc1[N+](=O)[O-])c1ccccc1OC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7047 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.31134	SlogP: 3.3124	Reactive groups: 0

Topological Properties
Globularity: 0.247979	Sterimol/B1: 2.16034	Sterimol/B2: 3.60833	Sterimol/B3: 5.01611
Sterimol/B4: 8.56915	Sterimol/L: 11.9283

Surface and Volume Properties
Accessible surface: 477.54	Positive charged surface: 231.215	Negative charged surface: 246.325	Volume: 239.625
Hydrophobic surface: 371.806	Hydrophilic surface: 105.734

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.