MMsINC Database Search


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MMsINC code: MMs03076506

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1c2c(C(CO)C1(C)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C14H20O3/c1-7-8(2)13-11(9(3)12(7)16)10(6-15)14(4,5)17-13/h10,15-16H,6H2,1-5H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7243 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.06503	SlogP: 2.56436	Reactive groups: 0

Topological Properties
Globularity: 0.175451	Sterimol/B1: 3.20121	Sterimol/B2: 4.00634	Sterimol/B3: 4.19628
Sterimol/B4: 5.453	Sterimol/L: 11.6371

Surface and Volume Properties
Accessible surface: 447.197	Positive charged surface: 320.1	Negative charged surface: 127.097	Volume: 241.5
Hydrophobic surface: 334.911	Hydrophilic surface: 112.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.