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MMsINC code: MMs02492442

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1012 kcal/mol

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

Topological Properties
Globularity: 0.272206	Sterimol/B1: 3.3698	Sterimol/B2: 4.4281	Sterimol/B3: 5.35046
Sterimol/B4: 5.47653	Sterimol/L: 11.0832

Surface and Volume Properties
Accessible surface: 434.579	Positive charged surface: 261.346	Negative charged surface: 173.232	Volume: 240.375
Hydrophobic surface: 272.601	Hydrophilic surface: 161.978

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:

MMs02492441
NCID-ZINC05734259