MMsINC Database Search


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MMsINC code: MMs00754468

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])C1CCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h5-7,10,15H,2-4H2,1H3,(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0776 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.36836	SlogP: 1.64609	Reactive groups: 0

Topological Properties
Globularity: 0.0396744	Sterimol/B1: 2.85666	Sterimol/B2: 3.06644	Sterimol/B3: 3.39442
Sterimol/B4: 5.72761	Sterimol/L: 12.9321

Surface and Volume Properties
Accessible surface: 432.88	Positive charged surface: 266.175	Negative charged surface: 161.947	Volume: 220.875
Hydrophobic surface: 339.097	Hydrophilic surface: 93.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00754467
CHEMBRIDGE-ZINC03683849