MMsINC Database Search


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MMsINC code: MMs00136402

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])CCc1n(CC=C)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H19NO2/c1-3-12-18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(2)5-7-14/h3-8,10H,1,9,11-12H2,2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2527 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -3.4136	SlogP: 2.59839	Reactive groups: 0

Topological Properties
Globularity: 0.112047	Sterimol/B1: 3.31896	Sterimol/B2: 4.23828	Sterimol/B3: 4.52001
Sterimol/B4: 5.40776	Sterimol/L: 15.6399

Surface and Volume Properties
Accessible surface: 525.872	Positive charged surface: 298.645	Negative charged surface: 227.227	Volume: 282.25
Hydrophobic surface: 378.202	Hydrophilic surface: 147.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00136401
ASINEX-ZINC00470256