MMsINC Database Search


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MMsINC code: MMs02443471

Type: Ionized
Formula: C₁₄H₂₀O₄-2

SMILES:

O=C([O-])C1(CC2C(C1)CC(CC2C)(C)C)C(=O)[O-]

InChI:

InChI=1/C14H22O4/c1-8-4-13(2,3)5-9-6-14(11(15)16,12(17)18)7-10(8)9/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)/p-2/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0008 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -4.82148	SlogP: -0.0451	Reactive groups: 0

Topological Properties
Globularity: 0.26605	Sterimol/B1: 2.05927	Sterimol/B2: 3.78358	Sterimol/B3: 3.92423
Sterimol/B4: 7.20175	Sterimol/L: 11.6968

Surface and Volume Properties
Accessible surface: 439.465	Positive charged surface: 261.658	Negative charged surface: 177.807	Volume: 244.375
Hydrophobic surface: 248.984	Hydrophilic surface: 190.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02443470
NCID-ZINC05121248