MMsINC Database Search


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MMsINC code: MMs00690050

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O8/c1-26-17(22)11-7-12(18(23)27-2)9-13(8-11)19-16(21)10-28-15-5-3-14(4-6-15)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)=116.163 kcal/mol

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

Topological Properties
Globularity: 0.0140842	Sterimol/B1: 1.99381	Sterimol/B2: 2.52195	Sterimol/B3: 3.18952
Sterimol/B4: 9.48954	Sterimol/L: 20.8235

Surface and Volume Properties
Accessible surface: 665.15	Positive charged surface: 400.549	Negative charged surface: 264.601	Volume: 334.625
Hydrophobic surface: 448.04	Hydrophilic surface: 217.11

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.