MMsINC Database Search


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MMsINC code: MMs02404759

Type: Ionized
Formula: C₁₂H₁₉O₂-

SMILES:

O=C([O-])CC1C2C(CCC1)CCCC2

InChI:

InChI=1/C12H20O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h9-11H,1-8H2,(H,13,14)/p-1/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1227 kcal/mol

Physical Properties
Molecular Weight: 195.282 g/mol	logS: -4.48886	SlogP: 1.7329	Reactive groups: 0

Topological Properties
Globularity: 0.137537	Sterimol/B1: 2.97554	Sterimol/B2: 3.13677	Sterimol/B3: 3.61092
Sterimol/B4: 5.23935	Sterimol/L: 11.9184

Surface and Volume Properties
Accessible surface: 399.547	Positive charged surface: 288.536	Negative charged surface: 111.011	Volume: 204.75
Hydrophobic surface: 310.094	Hydrophilic surface: 89.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02404758
NCID-ZINC04777538