MMsINC Database Search


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MMsINC code: MMs03936488

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])C1CCc2[nH]c3c(c2C1C)cccc3

InChI:

InChI=1/C14H15NO2/c1-8-9(14(16)17)6-7-12-13(8)10-4-2-3-5-11(10)15-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)/p-1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0387 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.77636	SlogP: 1.58367	Reactive groups: 0

Topological Properties
Globularity: 0.0674568	Sterimol/B1: 2.11814	Sterimol/B2: 2.52789	Sterimol/B3: 4.01201
Sterimol/B4: 6.68556	Sterimol/L: 13.4507

Surface and Volume Properties
Accessible surface: 424.834	Positive charged surface: 250.342	Negative charged surface: 169.296	Volume: 223.875
Hydrophobic surface: 303.494	Hydrophilic surface: 121.34

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

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:

MMs03936487
SPECS-ZINC04018934