MMsINC Database Search


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MMsINC code: MMs02254975

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC1(CCCC2=CC(=O)CCC12C)C=C

InChI:

InChI=1/C13H18O2/c1-3-13(15)7-4-5-10-9-11(14)6-8-12(10,13)2/h3,9,15H,1,4-8H2,2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9739 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -1.66952	SlogP: 2.383	Reactive groups: 1

Topological Properties
Globularity: 0.491911	Sterimol/B1: 2.12774	Sterimol/B2: 4.07444	Sterimol/B3: 4.84653
Sterimol/B4: 5.83276	Sterimol/L: 9.88206

Surface and Volume Properties
Accessible surface: 387.9	Positive charged surface: 249.066	Negative charged surface: 138.833	Volume: 212
Hydrophobic surface: 266.738	Hydrophilic surface: 121.162

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.