MMsINC Database Search


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MMsINC code: MMs02676628

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C)c1ccccc1C(O)CC

InChI:

InChI=1/C10H14O2/c1-3-9(11)8-6-4-5-7-10(8)12-2/h4-7,9,11H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4623 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.73526	SlogP: 2.2341	Reactive groups: 0

Topological Properties
Globularity: 0.0859761	Sterimol/B1: 2.4551	Sterimol/B2: 3.37134	Sterimol/B3: 4.34809
Sterimol/B4: 5.61003	Sterimol/L: 10.6583

Surface and Volume Properties
Accessible surface: 375.417	Positive charged surface: 261.569	Negative charged surface: 113.849	Volume: 175.875
Hydrophobic surface: 316.002	Hydrophilic surface: 59.415

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.