MMsINC Database Search


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MMsINC code: MMs00381900

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O1CC\C(=N\OC(=O)c2cc([N+](=O)[O-])c(OC)cc2)\c2c1cc(OC)cc2

InChI:

InChI=1/C18H16N2O7/c1-24-12-4-5-13-14(7-8-26-17(13)10-12)19-27-18(21)11-3-6-16(25-2)15(9-11)20(22)23/h3-6,9-10H,7-8H2,1-2H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.806 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.95315	SlogP: 2.9556	Reactive groups: 0

Topological Properties
Globularity: 0.0208746	Sterimol/B1: 2.49377	Sterimol/B2: 2.52526	Sterimol/B3: 3.54604
Sterimol/B4: 9.75461	Sterimol/L: 15.7592

Surface and Volume Properties
Accessible surface: 598.068	Positive charged surface: 379.001	Negative charged surface: 219.066	Volume: 321.375
Hydrophobic surface: 438.437	Hydrophilic surface: 159.631

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.