MMsINC Database Search


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MMsINC code: MMs02306155

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O(C(C)c1ccccc1)C

InChI:

InChI=1/C9H12O/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8838 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.82829	SlogP: 2.4895	Reactive groups: 0

Topological Properties
Globularity: 0.172315	Sterimol/B1: 2.42934	Sterimol/B2: 2.61248	Sterimol/B3: 4.34747
Sterimol/B4: 4.8556	Sterimol/L: 10.8562

Surface and Volume Properties
Accessible surface: 346.752	Positive charged surface: 237.562	Negative charged surface: 109.189	Volume: 154.875
Hydrophobic surface: 320.52	Hydrophilic surface: 26.232

Pharmacophoric Properties
Hydrogen bond donors: 0	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.