MMsINC Database Search


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MMsINC code: MMs01448324

Type: Neutral
Formula: C₁₆H₁₃NO₇

SMILES:

o1c(ccc1COC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C(OC)=O

InChI:

InChI=1/C16H13NO7/c1-22-16(19)14-7-6-13(24-14)10-23-15(18)8-5-11-3-2-4-12(9-11)17(20)21/h2-9H,10H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7411 kcal/mol

Physical Properties
Molecular Weight: 331.28 g/mol	logS: -5.11678	SlogP: 2.9974	Reactive groups: 0

Topological Properties
Globularity: 0.042158	Sterimol/B1: 2.21939	Sterimol/B2: 2.44152	Sterimol/B3: 5.04894
Sterimol/B4: 6.58547	Sterimol/L: 20.1953

Surface and Volume Properties
Accessible surface: 592.573	Positive charged surface: 304.754	Negative charged surface: 287.82	Volume: 288
Hydrophobic surface: 404.159	Hydrophilic surface: 188.414

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.