MMsINC Database Search


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MMsINC code: MMs02392850

Type: Ionized
Formula: C₁₀H₁₇O₃-

SMILES:

OC(C)C1CC(CC(=O)[O-])C1(C)C

InChI:

InChI=1/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.232 kcal/mol

Physical Properties
Molecular Weight: 185.243 g/mol	logS: -1.5889	SlogP: 0.1695	Reactive groups: 0

Topological Properties
Globularity: 0.237712	Sterimol/B1: 2.84944	Sterimol/B2: 3.46852	Sterimol/B3: 3.6745
Sterimol/B4: 5.72439	Sterimol/L: 11.3998

Surface and Volume Properties
Accessible surface: 387.131	Positive charged surface: 197.59	Negative charged surface: 142.705	Volume: 192
Hydrophobic surface: 212.198	Hydrophilic surface: 174.933

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:

MMs02392849
NCID-ZINC04683203