MMsINC Database Search


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MMsINC code: MMs02672660

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(Cc1ccccc1)CC(O)C

InChI:

InChI=1/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1784 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.62575	SlogP: 1.8504	Reactive groups: 0

Topological Properties
Globularity: 0.0728495	Sterimol/B1: 2.76717	Sterimol/B2: 3.44832	Sterimol/B3: 3.56252
Sterimol/B4: 3.92854	Sterimol/L: 13.2701

Surface and Volume Properties
Accessible surface: 403.698	Positive charged surface: 265.727	Negative charged surface: 137.97	Volume: 179.625
Hydrophobic surface: 324.959	Hydrophilic surface: 78.739

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.