MMsINC Database Search


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MMsINC code: MMs03923851

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O=C1C2C(CCC1CC(O)=O)CCCC2

InChI:

InChI=1/C12H18O3/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12(9)15/h8-10H,1-7H2,(H,13,14)/t8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9783 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.15104	SlogP: 2.2466	Reactive groups: 0

Topological Properties
Globularity: 0.184992	Sterimol/B1: 2.99373	Sterimol/B2: 3.90323	Sterimol/B3: 4.02596
Sterimol/B4: 4.43077	Sterimol/L: 11.3991

Surface and Volume Properties
Accessible surface: 399.707	Positive charged surface: 287.391	Negative charged surface: 112.316	Volume: 206.75
Hydrophobic surface: 286.878	Hydrophilic surface: 112.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03923852
SIAL-ZINC04569648