MMsINC Database Search


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MMsINC code: MMs02443467

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)=59.4637 kcal/mol

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

Topological Properties
Globularity: 0.221273	Sterimol/B1: 2.19717	Sterimol/B2: 3.88107	Sterimol/B3: 4.23097
Sterimol/B4: 6.32608	Sterimol/L: 12.0645

Surface and Volume Properties
Accessible surface: 440.598	Positive charged surface: 260.077	Negative charged surface: 180.521	Volume: 246
Hydrophobic surface: 248.642	Hydrophilic surface: 191.956

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:

MMs02443466
NCID-ZINC05121246