MMsINC Database Search


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MMsINC code: MMs03607754

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1C2=CC(=O)C=CC2=C(O)C(Oc2ccc([N+](=O)[O-])cc2)=C1C

InChI:

InChI=1/C16H11NO6/c1-9-16(23-12-5-2-10(3-6-12)17(20)21)15(19)13-7-4-11(18)8-14(13)22-9/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.462 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -5.01502	SlogP: 3.0702	Reactive groups: 1

Topological Properties
Globularity: 0.0932714	Sterimol/B1: 2.17712	Sterimol/B2: 3.28938	Sterimol/B3: 3.8962
Sterimol/B4: 7.66963	Sterimol/L: 15.8922

Surface and Volume Properties
Accessible surface: 511.288	Positive charged surface: 225.421	Negative charged surface: 281.745	Volume: 265.5
Hydrophobic surface: 349.786	Hydrophilic surface: 161.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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.