MMsINC Database Search


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MMsINC code: MMs02356382

Type: Ionized
Formula: C₁₅H₁₇O₂-

SMILES:

O=C([O-])\C(=C\1/CC(CCC/1)C)\c1ccccc1

InChI:

InChI=1/C15H18O2/c1-11-6-5-9-13(10-11)14(15(16)17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,17)/p-1/b14-13+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7341 kcal/mol

Physical Properties
Molecular Weight: 229.299 g/mol	logS: -4.74019	SlogP: 2.4002	Reactive groups: 0

Topological Properties
Globularity: 0.162834	Sterimol/B1: 2.12268	Sterimol/B2: 3.25303	Sterimol/B3: 3.90279
Sterimol/B4: 7.94827	Sterimol/L: 11.981

Surface and Volume Properties
Accessible surface: 455.821	Positive charged surface: 281.226	Negative charged surface: 174.595	Volume: 239.75
Hydrophobic surface: 362.789	Hydrophilic surface: 93.032

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02356381
NCID-ZINC01733991