MMsINC Database Search


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MMsINC code: MMs02391730

Type: Ionized
Formula: C₁₄H₁₇O₂-

SMILES:

O=C([O-])CCCC1CCc2c(C1)cccc2

InChI:

InChI=1/C14H18O2/c15-14(16)7-3-4-11-8-9-12-5-1-2-6-13(12)10-11/h1-2,5-6,11H,3-4,7-10H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4044 kcal/mol

Physical Properties
Molecular Weight: 217.288 g/mol	logS: -3.99088	SlogP: 1.71164	Reactive groups: 0

Topological Properties
Globularity: 0.044583	Sterimol/B1: 2.71126	Sterimol/B2: 3.03225	Sterimol/B3: 3.60325
Sterimol/B4: 5.09702	Sterimol/L: 15.3514

Surface and Volume Properties
Accessible surface: 455.11	Positive charged surface: 286.664	Negative charged surface: 168.447	Volume: 226.5
Hydrophobic surface: 357.669	Hydrophilic surface: 97.441

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:

MMs02391729
NCID-ZINC04578868