MMsINC Database Search


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MMsINC code: MMs00073919

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])CCc1[nH]c(cc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3196 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.02336	SlogP: 1.67259	Reactive groups: 0

Topological Properties
Globularity: 0.0578937	Sterimol/B1: 2.79599	Sterimol/B2: 3.25885	Sterimol/B3: 3.44324
Sterimol/B4: 5.17643	Sterimol/L: 15.3787

Surface and Volume Properties
Accessible surface: 473.317	Positive charged surface: 268.011	Negative charged surface: 205.305	Volume: 231.25
Hydrophobic surface: 353.646	Hydrophilic surface: 119.671

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:

MMs00073918
ASINEX-ZINC00094843