MMsINC Database Search


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MMsINC code: MMs03469867

Type: Tautomer
Formula: C₁₅H₁₃NO₅

SMILES:

Oc1ccc(cc1)Cn1cccc1C(=O)CC(=O)C(O)=O

InChI:

InChI=1/C15H13NO5/c17-11-5-3-10(4-6-11)9-16-7-1-2-12(16)13(18)8-14(19)15(20)21/h1-7,17H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7201 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -1.795	SlogP: 1.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0907358	Sterimol/B1: 2.37829	Sterimol/B2: 2.39376	Sterimol/B3: 4.46478
Sterimol/B4: 8.30587	Sterimol/L: 14.0533

Surface and Volume Properties
Accessible surface: 499.75	Positive charged surface: 281.315	Negative charged surface: 218.435	Volume: 257.375
Hydrophobic surface: 272.586	Hydrophilic surface: 227.164

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03469865
PUBCHEM-ZINC05974217