MMsINC Database Search


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MMsINC code: MMs02250530

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1c2c(CCC1C)c(ccc2C)C

InChI:

InChI=1/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7825 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.20637	SlogP: 3.01461	Reactive groups: 0

Topological Properties
Globularity: 0.096081	Sterimol/B1: 2.21338	Sterimol/B2: 3.00517	Sterimol/B3: 3.01704
Sterimol/B4: 7.3044	Sterimol/L: 10.9627

Surface and Volume Properties
Accessible surface: 398.398	Positive charged surface: 265.707	Negative charged surface: 132.691	Volume: 207.875
Hydrophobic surface: 352	Hydrophilic surface: 46.398

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