MMsINC Database Search


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MMsINC code: MMs03521804

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O1c2c(CCC1(O)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C13H18O3/c1-7-8(2)12-10(9(3)11(7)14)5-6-13(4,15)16-12/h14-15H,5-6H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3953 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.12099	SlogP: 2.35093	Reactive groups: 0

Topological Properties
Globularity: 0.0841512	Sterimol/B1: 3.14633	Sterimol/B2: 3.18985	Sterimol/B3: 3.37824
Sterimol/B4: 6.50065	Sterimol/L: 11.8904

Surface and Volume Properties
Accessible surface: 429.253	Positive charged surface: 299.349	Negative charged surface: 129.904	Volume: 223.5
Hydrophobic surface: 336.731	Hydrophilic surface: 92.522

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.