MMsINC Database Search


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MMsINC code: MMs02211297

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O(C)c1c2c(c(O)c([N+](=O)[O-])c1C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H11NO6/c1-7-12(17(21)22)15(20)10-11(16(7)23-2)14(19)9-6-4-3-5-8(9)13(10)18/h3-6,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0225 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -4.52413	SlogP: 2.39282	Reactive groups: 0

Topological Properties
Globularity: 0.028373	Sterimol/B1: 2.41004	Sterimol/B2: 3.29712	Sterimol/B3: 4.92818
Sterimol/B4: 5.60301	Sterimol/L: 13.4924

Surface and Volume Properties
Accessible surface: 477.939	Positive charged surface: 250.088	Negative charged surface: 227.851	Volume: 261.75
Hydrophobic surface: 316.933	Hydrophilic surface: 161.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.