MMsINC Database Search


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MMsINC code: MMs03521843

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

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

InChI:

InChI=1/C13H18O2/c1-8-9(2)12-10(7-11(8)14)5-6-13(3,4)15-12/h7,14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1386 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.43431	SlogP: 3.11261	Reactive groups: 0

Topological Properties
Globularity: 0.106777	Sterimol/B1: 3.34242	Sterimol/B2: 3.43317	Sterimol/B3: 3.52436
Sterimol/B4: 5.26562	Sterimol/L: 11.8419

Surface and Volume Properties
Accessible surface: 421.635	Positive charged surface: 292.898	Negative charged surface: 128.737	Volume: 217
Hydrophobic surface: 340.658	Hydrophilic surface: 80.977

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

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.