MMsINC Database Search


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MMsINC code: MMs01228881

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O1c2c(ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C17H11NO6/c1-10-8-16(19)24-15-9-13(6-7-14(10)15)23-17(20)11-2-4-12(5-3-11)18(21)22/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.942 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -6.00569	SlogP: 3.1363	Reactive groups: 0

Topological Properties
Globularity: 0.0383782	Sterimol/B1: 2.80196	Sterimol/B2: 3.00734	Sterimol/B3: 3.76423
Sterimol/B4: 6.26825	Sterimol/L: 17.9044

Surface and Volume Properties
Accessible surface: 542.486	Positive charged surface: 244.544	Negative charged surface: 297.942	Volume: 277.875
Hydrophobic surface: 362.393	Hydrophilic surface: 180.093

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.