MMsINC Database Search


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MMsINC code: MMs02519857

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1C(c2c(CC1=O)cc1OCOc1c2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11NO6/c18-15-6-10-5-13-14(22-8-21-13)7-12(10)16(23-15)9-1-3-11(4-2-9)17(19)20/h1-5,7,16H,6,8H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1167 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -4.46371	SlogP: 2.60767	Reactive groups: 0

Topological Properties
Globularity: 0.135326	Sterimol/B1: 2.51257	Sterimol/B2: 5.14169	Sterimol/B3: 5.77479
Sterimol/B4: 6.00939	Sterimol/L: 13.2933

Surface and Volume Properties
Accessible surface: 498.734	Positive charged surface: 258.669	Negative charged surface: 240.065	Volume: 262
Hydrophobic surface: 298.594	Hydrophilic surface: 200.14

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