MMsINC Database Search


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MMsINC code: MMs03205610

Type: Ionized
Formula: C₁₅H₁₉O₂-

SMILES:

O=C([O-])\C=C(\C)/c1ccc(cc1)CCCCC

InChI:

InChI=1/C15H20O2/c1-3-4-5-6-13-7-9-14(10-8-13)12(2)11-15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)/p-1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7313 kcal/mol

Physical Properties
Molecular Weight: 231.315 g/mol	logS: -4.98575	SlogP: 2.57247	Reactive groups: 0

Topological Properties
Globularity: 0.0473354	Sterimol/B1: 2.7884	Sterimol/B2: 3.53293	Sterimol/B3: 3.91651
Sterimol/B4: 3.95252	Sterimol/L: 17.243

Surface and Volume Properties
Accessible surface: 509.794	Positive charged surface: 317.929	Negative charged surface: 191.865	Volume: 253.375
Hydrophobic surface: 388.796	Hydrophilic surface: 120.998

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:

MMs03205609
PUBCHEM-ZINC05125487