MMsINC Database Search


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MMsINC code: MMs03822618

Type: Neutral
Formula: C₁₂H₂₀O₃

SMILES:

OC1(CC2CCC1(C)C2(C)C)CC(O)=O

InChI:

InChI=1/C12H20O3/c1-10(2)8-4-5-11(10,3)12(15,6-8)7-9(13)14/h8,15H,4-7H2,1-3H3,(H,13,14)/t8-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9056 kcal/mol

Physical Properties
Molecular Weight: 212.289 g/mol	logS: -2.06884	SlogP: 2.0384	Reactive groups: 0

Topological Properties
Globularity: 0.370435	Sterimol/B1: 2.06203	Sterimol/B2: 3.12161	Sterimol/B3: 5.09627
Sterimol/B4: 5.77547	Sterimol/L: 11.6104

Surface and Volume Properties
Accessible surface: 390.091	Positive charged surface: 266.62	Negative charged surface: 123.47	Volume: 213.625
Hydrophobic surface: 235.712	Hydrophilic surface: 154.379

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03822619
PUBCHEM-ZINC06617314