MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02621364

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)=97.6029 kcal/mol

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

Topological Properties
Globularity: 0.38611	Sterimol/B1: 2.87172	Sterimol/B2: 3.28	Sterimol/B3: 4.88753
Sterimol/B4: 5.24743	Sterimol/L: 10.9938

Surface and Volume Properties
Accessible surface: 385.313	Positive charged surface: 262.988	Negative charged surface: 122.325	Volume: 212.5
Hydrophobic surface: 229.022	Hydrophilic surface: 156.291

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02621365
PHARMEK-ZINC01323057