MMsINC Database Search


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MMsINC code: MMs02900988

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(C(C)c1ccccc1)C

InChI:

InChI=1/C10H14O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1907 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -1.74635	SlogP: 2.1709	Reactive groups: 0

Topological Properties
Globularity: 0.267047	Sterimol/B1: 2.02358	Sterimol/B2: 3.08866	Sterimol/B3: 4.2553
Sterimol/B4: 5.76404	Sterimol/L: 10.8143

Surface and Volume Properties
Accessible surface: 358.089	Positive charged surface: 231.893	Negative charged surface: 126.196	Volume: 170.625
Hydrophobic surface: 276.608	Hydrophilic surface: 81.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.