MMsINC Database Search


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MMsINC code: MMs03372702

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=295.732 kcal/mol

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

Topological Properties
Globularity: 0.43617	Sterimol/B1: 2.16984	Sterimol/B2: 2.47125	Sterimol/B3: 5.04571
Sterimol/B4: 6.76971	Sterimol/L: 9.09292

Surface and Volume Properties
Accessible surface: 373.06	Positive charged surface: 241.399	Negative charged surface: 131.661	Volume: 202.5
Hydrophobic surface: 296.486	Hydrophilic surface: 76.574

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.