MMsINC Database Search


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MMsINC code: MMs01470870

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2cc(cc([N+](=O)[O-])c2)C(OC)=O)cc1

InChI:

InChI=1/C18H16N2O8/c1-26-15-5-3-13(4-6-15)19-16(21)10-28-18(23)12-7-11(17(22)27-2)8-14(9-12)20(24)25/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.479 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.98538	SlogP: 2.1855	Reactive groups: 0

Topological Properties
Globularity: 0.00907211	Sterimol/B1: 2.54465	Sterimol/B2: 3.2884	Sterimol/B3: 4.96373
Sterimol/B4: 5.06112	Sterimol/L: 22.6202

Surface and Volume Properties
Accessible surface: 661.637	Positive charged surface: 397.644	Negative charged surface: 263.993	Volume: 333.25
Hydrophobic surface: 441.397	Hydrophilic surface: 220.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.