MMsINC Database Search


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MMsINC code: MMs01222007

Type: Neutral
Formula: C₁₆H₁₁NO₇

SMILES:

O1c2cc(ccc2OC1)C(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C16H11NO7/c18-13(10-2-1-3-12(6-10)17(20)21)8-22-16(19)11-4-5-14-15(7-11)24-9-23-14/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4851 kcal/mol

Physical Properties
Molecular Weight: 329.264 g/mol	logS: -4.61119	SlogP: 2.3632	Reactive groups: 0

Topological Properties
Globularity: 0.00446323	Sterimol/B1: 2.44192	Sterimol/B2: 2.52986	Sterimol/B3: 2.7738
Sterimol/B4: 6.33384	Sterimol/L: 19.5806

Surface and Volume Properties
Accessible surface: 549.169	Positive charged surface: 273.906	Negative charged surface: 275.263	Volume: 273.875
Hydrophobic surface: 337.177	Hydrophilic surface: 211.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.