MMsINC Database Search


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MMsINC code: MMs01749126

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H11NO5/c1-21-12-5-6-13-14(9-12)22-15(16(13)18)8-10-3-2-4-11(7-10)17(19)20/h2-9H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.553 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -5.3891	SlogP: 3.2196	Reactive groups: 1

Topological Properties
Globularity: 0.0266284	Sterimol/B1: 3.02169	Sterimol/B2: 3.29814	Sterimol/B3: 3.87101
Sterimol/B4: 4.24728	Sterimol/L: 17.9197

Surface and Volume Properties
Accessible surface: 507.625	Positive charged surface: 272.34	Negative charged surface: 235.284	Volume: 259.75
Hydrophobic surface: 390.605	Hydrophilic surface: 117.02

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.