MMsINC Database Search


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MMsINC code: MMs00559594

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O7/c1-26-15-7-6-12(9-16(15)27-2)18(23)19-14(10-17(21)22)11-4-3-5-13(8-11)20(24)25/h3-9,14H,10H2,1-2H3,(H,19,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1753 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.06766	SlogP: 2.6533	Reactive groups: 0

Topological Properties
Globularity: 0.167202	Sterimol/B1: 3.22143	Sterimol/B2: 5.63292	Sterimol/B3: 5.97508
Sterimol/B4: 6.07368	Sterimol/L: 16.3906

Surface and Volume Properties
Accessible surface: 621.83	Positive charged surface: 371.644	Negative charged surface: 250.186	Volume: 328.75
Hydrophobic surface: 406.913	Hydrophilic surface: 214.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00559595
CHEMBLOCK-ZINC04581223