MMsINC Database Search


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MMsINC code: MMs03077367

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

Oc1c(O)cc(cc1O)\C=C\c1nc2c(ccc(C(O)=O)c2O)cc1

InChI:

InChI=1/C18H13NO6/c20-13-7-9(8-14(21)17(13)23)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,20-23H,(H,24,25)/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.972 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -2.89522	SlogP: 2.9258	Reactive groups: 0

Topological Properties
Globularity: 0.00335042	Sterimol/B1: 2.18429	Sterimol/B2: 2.29383	Sterimol/B3: 2.46489
Sterimol/B4: 7.54035	Sterimol/L: 17.6432

Surface and Volume Properties
Accessible surface: 571.94	Positive charged surface: 326.197	Negative charged surface: 240.208	Volume: 293.125
Hydrophobic surface: 281.502	Hydrophilic surface: 290.438

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03077368
PUBCHEM-ZINC03828932