MMsINC Database Search


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MMsINC code: MMs01716258

Type: Neutral
Formula: C₁₈H₁₃NO₇

SMILES:

O1c2cc(ccc2OC1)C(=O)COC(=O)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H13NO7/c20-15(13-5-7-16-17(9-13)26-11-25-16)10-24-18(21)8-6-12-3-1-2-4-14(12)19(22)23/h1-9H,10-11H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.422 kcal/mol

Physical Properties
Molecular Weight: 355.302 g/mol	logS: -5.11701	SlogP: 2.7628	Reactive groups: 0

Topological Properties
Globularity: 0.00547072	Sterimol/B1: 2.4231	Sterimol/B2: 2.55205	Sterimol/B3: 3.07574
Sterimol/B4: 6.76897	Sterimol/L: 20.5753

Surface and Volume Properties
Accessible surface: 603.238	Positive charged surface: 302.226	Negative charged surface: 301.012	Volume: 305.5
Hydrophobic surface: 391.459	Hydrophilic surface: 211.779

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.