MMsINC Database Search


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MMsINC code: MMs00021513

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(C(C)C)c1ccccc1

InChI:

InChI=1/C10H14O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5355 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -1.88665	SlogP: 2.4715	Reactive groups: 0

Topological Properties
Globularity: 0.135817	Sterimol/B1: 3.21372	Sterimol/B2: 3.30768	Sterimol/B3: 3.6827
Sterimol/B4: 4.2224	Sterimol/L: 11.0679

Surface and Volume Properties
Accessible surface: 349.956	Positive charged surface: 216.045	Negative charged surface: 133.911	Volume: 168.5
Hydrophobic surface: 279.98	Hydrophilic surface: 69.976

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.