MMsINC Database Search


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MMsINC code: MMs02278091

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(CC(O)c1ccccc1)CC

InChI:

InChI=1/C10H14O2/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8984 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.62575	SlogP: 1.852	Reactive groups: 0

Topological Properties
Globularity: 0.0706283	Sterimol/B1: 2.79701	Sterimol/B2: 3.46734	Sterimol/B3: 3.59194
Sterimol/B4: 3.71702	Sterimol/L: 13.4495

Surface and Volume Properties
Accessible surface: 391.62	Positive charged surface: 261.059	Negative charged surface: 130.561	Volume: 178.5
Hydrophobic surface: 322.476	Hydrophilic surface: 69.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.