MMsINC Database Search


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MMsINC code: MMs03305552

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])C(Cc1ccccc1)(CCCC)CC

InChI:

InChI=1/C15H22O2/c1-3-5-11-15(4-2,14(16)17)12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,16,17)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4532 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -4.02254	SlogP: 2.56557	Reactive groups: 0

Topological Properties
Globularity: 0.0865958	Sterimol/B1: 3.50703	Sterimol/B2: 3.54905	Sterimol/B3: 4.23989
Sterimol/B4: 4.78974	Sterimol/L: 15.2779

Surface and Volume Properties
Accessible surface: 476.145	Positive charged surface: 291.828	Negative charged surface: 184.317	Volume: 254.75
Hydrophobic surface: 379.919	Hydrophilic surface: 96.226

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:

MMs03305551
PUBCHEM-ZINC05554649