MMsINC Database Search


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MMsINC code: MMs02230826

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

OC1CCC=2C1(CCC(=O)CC=2C)C

InChI:

InChI=1/C12H18O2/c1-8-7-9(13)5-6-12(2)10(8)3-4-11(12)14/h11,14H,3-7H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5564 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -0.87039	SlogP: 2.2169	Reactive groups: 0

Topological Properties
Globularity: 0.249422	Sterimol/B1: 2.12251	Sterimol/B2: 3.32906	Sterimol/B3: 3.53388
Sterimol/B4: 7.00436	Sterimol/L: 10.2478

Surface and Volume Properties
Accessible surface: 382.331	Positive charged surface: 274.834	Negative charged surface: 107.497	Volume: 201.75
Hydrophobic surface: 280.821	Hydrophilic surface: 101.51

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

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.