MMsINC Database Search


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MMsINC code: MMs00124661

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

O(C(=O)c1ccccc1)CC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11NO5/c17-14(12-7-4-8-13(9-12)16(19)20)10-21-15(18)11-5-2-1-3-6-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0887 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.65609	SlogP: 2.6345	Reactive groups: 0

Topological Properties
Globularity: 0.00257411	Sterimol/B1: 2.37332	Sterimol/B2: 2.37578	Sterimol/B3: 3.83482
Sterimol/B4: 5.03533	Sterimol/L: 17.6312

Surface and Volume Properties
Accessible surface: 516.28	Positive charged surface: 231.535	Negative charged surface: 284.745	Volume: 252.5
Hydrophobic surface: 358.198	Hydrophilic surface: 158.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.