MMsINC Database Search


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MMsINC code: MMs01370335

Type: Neutral
Formula: C₁₉H₁₃NO₈

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)=O

InChI:

InChI=1/C19H13NO8/c21-15-7-17(28-16-4-2-1-3-14(15)16)19(22)26-9-12-6-13(20(23)24)5-11-8-25-10-27-18(11)12/h1-7H,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0497 kcal/mol

Physical Properties
Molecular Weight: 383.312 g/mol	logS: -5.76781	SlogP: 3.1965	Reactive groups: 1

Topological Properties
Globularity: 0.00642164	Sterimol/B1: 2.54898	Sterimol/B2: 2.69392	Sterimol/B3: 4.95449
Sterimol/B4: 6.24186	Sterimol/L: 17.1441

Surface and Volume Properties
Accessible surface: 597.947	Positive charged surface: 320.984	Negative charged surface: 276.963	Volume: 320.25
Hydrophobic surface: 381.865	Hydrophilic surface: 216.082

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.