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MMsINC code: MMs02492435

Type: Ionized
Formula: C₁₄H₁₈O₄-2

SMILES:

O=C([O-])C1CC(=C2C(CC(CC2)C)C1C(=O)[O-])C

InChI:

InChI=1/C14H20O4/c1-7-3-4-9-8(2)6-11(13(15)16)12(14(17)18)10(9)5-7/h7,10-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)/p-2/t7-,10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9509 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.65422	SlogP: -0.125	Reactive groups: 0

Topological Properties
Globularity: 0.134136	Sterimol/B1: 3.42719	Sterimol/B2: 3.68098	Sterimol/B3: 4.12299
Sterimol/B4: 5.76536	Sterimol/L: 12.8484

Surface and Volume Properties
Accessible surface: 445.357	Positive charged surface: 274.836	Negative charged surface: 170.521	Volume: 241.75
Hydrophobic surface: 280.688	Hydrophilic surface: 164.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 4

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:

MMs02492434
NCID-ZINC05734254