MMsINC Database Search


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MMsINC code: MMs01728719

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O1c2c(cccc2)C(OC(=O)Cc2ccccc2[N+](=O)[O-])=CC1=O

InChI:

InChI=1/C17H11NO6/c19-16(9-11-5-1-3-7-13(11)18(21)22)24-15-10-17(20)23-14-8-4-2-6-12(14)15/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.825 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -5.77279	SlogP: 2.64057	Reactive groups: 0

Topological Properties
Globularity: 0.0831273	Sterimol/B1: 2.77256	Sterimol/B2: 2.9591	Sterimol/B3: 4.05363
Sterimol/B4: 7.2689	Sterimol/L: 13.6639

Surface and Volume Properties
Accessible surface: 525.523	Positive charged surface: 246.049	Negative charged surface: 279.474	Volume: 276.75
Hydrophobic surface: 373.596	Hydrophilic surface: 151.927

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.