MMsINC Database Search


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MMsINC code: MMs02369530

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6686 kcal/mol

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

Topological Properties
Globularity: 0.0822545	Sterimol/B1: 2.9534	Sterimol/B2: 3.09893	Sterimol/B3: 3.82166
Sterimol/B4: 5.87529	Sterimol/L: 10.722

Surface and Volume Properties
Accessible surface: 404.592	Positive charged surface: 269.517	Negative charged surface: 135.075	Volume: 209.75
Hydrophobic surface: 361.654	Hydrophilic surface: 42.938

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.