MMsINC Database Search


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MMsINC code: MMs00546740

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1cc2c3CCCCCc3[nH]c2cc1

InChI:

InChI=1/C14H15NO2/c16-14(17)9-6-7-13-11(8-9)10-4-2-1-3-5-12(10)15-13/h6-8,15H,1-5H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8531 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.50866	SlogP: 1.80024	Reactive groups: 0

Topological Properties
Globularity: 0.045305	Sterimol/B1: 3.11823	Sterimol/B2: 3.21149	Sterimol/B3: 3.45971
Sterimol/B4: 5.39007	Sterimol/L: 13.4884

Surface and Volume Properties
Accessible surface: 428.663	Positive charged surface: 263.261	Negative charged surface: 159.59	Volume: 222.25
Hydrophobic surface: 314.844	Hydrophilic surface: 113.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00546739
CHEMBLOCK-ZINC04205286