MMsINC Database Search


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MMsINC code: MMs03704742

Type: Ionized
Formula: C₁₂H₁₉O₃-

SMILES:

OC1CCC(CC(=O)[O-])C1C\C=C\CC

InChI:

InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3+/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7902 kcal/mol

Physical Properties
Molecular Weight: 211.281 g/mol	logS: -2.08192	SlogP: 0.8698	Reactive groups: 0

Topological Properties
Globularity: 0.115807	Sterimol/B1: 2.36488	Sterimol/B2: 4.40221	Sterimol/B3: 4.51488
Sterimol/B4: 4.54903	Sterimol/L: 13.6944

Surface and Volume Properties
Accessible surface: 449.003	Positive charged surface: 301.057	Negative charged surface: 147.946	Volume: 219.5
Hydrophobic surface: 290.213	Hydrophilic surface: 158.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03704741
PUBCHEM-ZINC06394080