MMsINC Database Search


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MMsINC code: MMs01591586

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1c2cc(ccc2OC1)C(=O)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H11NO5/c18-14(12-6-8-15-16(9-12)22-10-21-15)7-5-11-3-1-2-4-13(11)17(19)20/h1-9H,10H2/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.118 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -4.70884	SlogP: 3.2196	Reactive groups: 1

Topological Properties
Globularity: 0.00771757	Sterimol/B1: 2.22589	Sterimol/B2: 2.55844	Sterimol/B3: 2.98072
Sterimol/B4: 6.65642	Sterimol/L: 16.7485

Surface and Volume Properties
Accessible surface: 512.433	Positive charged surface: 244.893	Negative charged surface: 267.539	Volume: 259.875
Hydrophobic surface: 346.724	Hydrophilic surface: 165.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.