MMsINC Database Search


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MMsINC code: MMs02937931

Type: Neutral
Formula: C₁₈H₁₈N₂O₈

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1OC

InChI:

InChI=1/C18H18N2O8/c1-25-15-8-13(18(22)27-3)14(9-16(15)26-2)19-17(21)10-28-12-6-4-11(5-7-12)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.446 kcal/mol

Physical Properties
Molecular Weight: 390.348 g/mol	logS: -4.70441	SlogP: 2.4161	Reactive groups: 0

Topological Properties
Globularity: 0.019136	Sterimol/B1: 2.67155	Sterimol/B2: 3.20026	Sterimol/B3: 6.04516
Sterimol/B4: 7.16091	Sterimol/L: 20.1041

Surface and Volume Properties
Accessible surface: 655.237	Positive charged surface: 437.214	Negative charged surface: 218.023	Volume: 341.125
Hydrophobic surface: 483.609	Hydrophilic surface: 171.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.