MMsINC Database Search


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MMsINC code: MMs03172808

Type: Neutral
Formula: C₁₂H₂₀O₃

SMILES:

O=C1CC(CCC1CCCC(O)=O)(C)C

InChI:

InChI=1/C12H20O3/c1-12(2)7-6-9(10(13)8-12)4-3-5-11(14)15/h9H,3-8H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6612 kcal/mol

Physical Properties
Molecular Weight: 212.289 g/mol	logS: -1.93963	SlogP: 2.6367	Reactive groups: 0

Topological Properties
Globularity: 0.0929494	Sterimol/B1: 2.86291	Sterimol/B2: 3.0087	Sterimol/B3: 3.98063
Sterimol/B4: 4.64807	Sterimol/L: 14.4988

Surface and Volume Properties
Accessible surface: 436.251	Positive charged surface: 304.349	Negative charged surface: 131.902	Volume: 219.25
Hydrophobic surface: 276.484	Hydrophilic surface: 159.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03172809
PUBCHEM-ZINC04797077