MMsINC Database Search


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MMsINC code: MMs00492544

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\N1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H16N2O5/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-19-20-17(21)12-6-4-5-7-13(12)18(20)22/h4-10H,1-3H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.585 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.09301	SlogP: 2.3425	Reactive groups: 0

Topological Properties
Globularity: 0.014823	Sterimol/B1: 2.24126	Sterimol/B2: 2.50963	Sterimol/B3: 3.21912
Sterimol/B4: 9.52296	Sterimol/L: 18.0448

Surface and Volume Properties
Accessible surface: 607.387	Positive charged surface: 429.974	Negative charged surface: 177.413	Volume: 310.5
Hydrophobic surface: 477.483	Hydrophilic surface: 129.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.