MMsINC Database Search


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MMsINC code: MMs03778909

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O1c2c(C=CC1C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C13H16O2/c1-7-5-6-11-10(4)12(14)8(2)9(3)13(11)15-7/h5-7,14H,1-4H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7694 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.51015	SlogP: 3.11156	Reactive groups: 0

Topological Properties
Globularity: 0.0457564	Sterimol/B1: 2.79511	Sterimol/B2: 2.81166	Sterimol/B3: 3.18451
Sterimol/B4: 6.52709	Sterimol/L: 11.8065

Surface and Volume Properties
Accessible surface: 418.463	Positive charged surface: 282.881	Negative charged surface: 135.582	Volume: 212.875
Hydrophobic surface: 344.168	Hydrophilic surface: 74.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.