MMsINC Database Search


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MMsINC code: MMs03218649

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\c1ccc(O)cc1O)cccc2

InChI:

InChI=1/C18H14N2O4/c21-14-6-5-13(16(22)9-14)10-19-20-18(24)15-7-11-3-1-2-4-12(11)8-17(15)23/h1-10,21-23H,(H,20,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.028 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.33018	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.00235846	Sterimol/B1: 2.15811	Sterimol/B2: 2.25856	Sterimol/B3: 2.48152
Sterimol/B4: 7.10071	Sterimol/L: 19.0096

Surface and Volume Properties
Accessible surface: 569.943	Positive charged surface: 327.925	Negative charged surface: 230.947	Volume: 295.375
Hydrophobic surface: 378.726	Hydrophilic surface: 191.217

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.