MMsINC Database Search


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MMsINC code: MMs02497143

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1c2c(CC(C(=O)c3ccc([N+](=O)[O-])cc3)C1=O)cccc2

InChI:

InChI=1/C16H11NO5/c18-15(10-5-7-12(8-6-10)17(20)21)13-9-11-3-1-2-4-14(11)22-16(13)19/h1-8,13H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3652 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -4.97261	SlogP: 2.55537	Reactive groups: 0

Topological Properties
Globularity: 0.0893017	Sterimol/B1: 3.13153	Sterimol/B2: 3.16952	Sterimol/B3: 4.61917
Sterimol/B4: 4.92721	Sterimol/L: 15.5674

Surface and Volume Properties
Accessible surface: 491.216	Positive charged surface: 215.88	Negative charged surface: 275.337	Volume: 256.125
Hydrophobic surface: 339.006	Hydrophilic surface: 152.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.