MMsINC Database Search


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MMsINC code: MMs02494133

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC12C3(CCC1)C(CC2)(C)C(=O)C=C3C

InChI:

InChI=1/C13H18O2/c1-9-8-10(14)11(2)6-7-12(15)4-3-5-13(9,11)12/h8,15H,3-7H2,1-2H3/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.984 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -1.60023	SlogP: 2.2169	Reactive groups: 1

Topological Properties
Globularity: 0.517519	Sterimol/B1: 3.04033	Sterimol/B2: 3.90561	Sterimol/B3: 4.24212
Sterimol/B4: 5.9237	Sterimol/L: 9.22216

Surface and Volume Properties
Accessible surface: 379.051	Positive charged surface: 250.69	Negative charged surface: 128.361	Volume: 210
Hydrophobic surface: 296.452	Hydrophilic surface: 82.599

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.