MMsINC Database Search


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MMsINC code: MMs00055666

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1[N+](=O)[O-])C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5122 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.9995	SlogP: 3.2527	Reactive groups: 1

Topological Properties
Globularity: 0.0683473	Sterimol/B1: 3.61702	Sterimol/B2: 3.62043	Sterimol/B3: 4.10708
Sterimol/B4: 5.10722	Sterimol/L: 15.1998

Surface and Volume Properties
Accessible surface: 472.784	Positive charged surface: 237.132	Negative charged surface: 235.652	Volume: 234
Hydrophobic surface: 333.697	Hydrophilic surface: 139.087

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.