MMsINC Database Search


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MMsINC code: MMs00021902

Type: Neutral
Formula: C₉H₁₂O

SMILES:

Oc1cc(C)c(C)c(c1)C

InChI:

InChI=1/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3316 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.44469	SlogP: 2.31746	Reactive groups: 0

Topological Properties
Globularity: 0.0689627	Sterimol/B1: 2.50226	Sterimol/B2: 2.52065	Sterimol/B3: 3.41499
Sterimol/B4: 5.95871	Sterimol/L: 9.49454

Surface and Volume Properties
Accessible surface: 333.52	Positive charged surface: 208.182	Negative charged surface: 125.338	Volume: 149.75
Hydrophobic surface: 282.318	Hydrophilic surface: 51.202

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

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.