MMsINC Database Search


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MMsINC code: MMs00427075

Type: Ionized
Formula: C₁₄H₁₆NO₂-

SMILES:

O=C([O-])CC(C(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9291 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.39368	SlogP: 2.0475	Reactive groups: 0

Topological Properties
Globularity: 0.266486	Sterimol/B1: 3.60548	Sterimol/B2: 3.9031	Sterimol/B3: 4.74733
Sterimol/B4: 5.93503	Sterimol/L: 12.4062

Surface and Volume Properties
Accessible surface: 447.823	Positive charged surface: 256.744	Negative charged surface: 189.963	Volume: 234.5
Hydrophobic surface: 293.171	Hydrophilic surface: 154.652

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:

MMs00427074
ASINEX-ZINC04997814