MMsINC Database Search


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MMsINC code: MMs03822619

Type: Ionized
Formula: C₁₂H₁₉O₃-

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)/p-1/t8-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4269 kcal/mol

Physical Properties
Molecular Weight: 211.281 g/mol	logS: -2.32929	SlogP: 0.7037	Reactive groups: 0

Topological Properties
Globularity: 0.420775	Sterimol/B1: 2.03314	Sterimol/B2: 3.31014	Sterimol/B3: 4.86318
Sterimol/B4: 5.81111	Sterimol/L: 11.3583

Surface and Volume Properties
Accessible surface: 385.614	Positive charged surface: 247.469	Negative charged surface: 138.145	Volume: 211.625
Hydrophobic surface: 243.963	Hydrophilic surface: 141.651

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:

MMs03822618
PUBCHEM-ZINC06617314