MMsINC Database Search


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MMsINC code: MMs00012761

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

Oc1ccccc1C(CC)C

InChI:

InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0249 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.72906	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.172666	Sterimol/B1: 2.52037	Sterimol/B2: 3.98759	Sterimol/B3: 4.09308
Sterimol/B4: 4.64778	Sterimol/L: 11.0082

Surface and Volume Properties
Accessible surface: 355.487	Positive charged surface: 231.567	Negative charged surface: 123.92	Volume: 168.5
Hydrophobic surface: 273.833	Hydrophilic surface: 81.654

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.