MMsINC Database Search


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MMsINC code: MMs02369529

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1c2c(CC1)c(C)c(C)c(C)c2C

InChI:

InChI=1/C13H18O/c1-7-8(2)10(4)13-11(9(7)3)5-6-12(13)14/h12,14H,5-6H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9832 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.43722	SlogP: 2.99535	Reactive groups: 0

Topological Properties
Globularity: 0.0718971	Sterimol/B1: 2.66791	Sterimol/B2: 2.81489	Sterimol/B3: 4.00363
Sterimol/B4: 5.69094	Sterimol/L: 10.629

Surface and Volume Properties
Accessible surface: 403.45	Positive charged surface: 275.898	Negative charged surface: 127.551	Volume: 209.5
Hydrophobic surface: 365.108	Hydrophilic surface: 38.342

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

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.