MMsINC Database Search


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MMsINC code: MMs03954836

Type: Ionized
Formula: C₁₈H₁₂NO₄-

SMILES:

Oc1cc(\N=C\c2c3c(ccc2O)cccc3)ccc1C(=O)[O-]

InChI:

InChI=1/C18H13NO4/c20-16-8-5-11-3-1-2-4-13(11)15(16)10-19-12-6-7-14(18(22)23)17(21)9-12/h1-10,20-21H,(H,22,23)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6218 kcal/mol

Physical Properties
Molecular Weight: 306.297 g/mol	logS: -4.69345	SlogP: 2.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0599299	Sterimol/B1: 2.99603	Sterimol/B2: 3.78831	Sterimol/B3: 3.99699
Sterimol/B4: 7.17307	Sterimol/L: 16.05

Surface and Volume Properties
Accessible surface: 526.032	Positive charged surface: 257.361	Negative charged surface: 258.084	Volume: 277.75
Hydrophobic surface: 371.53	Hydrophilic surface: 154.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03954835
VITASM-ZINC04673351