MMsINC Database Search


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MMsINC code: MMs03480849

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

OC1C2CC3CC1(CC(C2)C3)C(OC)=O

InChI:

InChI=1/C12H18O3/c1-15-11(14)12-5-7-2-8(6-12)4-9(3-7)10(12)13/h7-10,13H,2-6H2,1H3/t7-,8+,9-,10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8634 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.05192	SlogP: 1.3466	Reactive groups: 0

Topological Properties
Globularity: 0.277168	Sterimol/B1: 3.73118	Sterimol/B2: 3.88924	Sterimol/B3: 3.93359
Sterimol/B4: 4.89562	Sterimol/L: 11.0294

Surface and Volume Properties
Accessible surface: 393.363	Positive charged surface: 326.704	Negative charged surface: 66.6593	Volume: 203.75
Hydrophobic surface: 334.326	Hydrophilic surface: 59.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.