MMsINC Database Search


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MMsINC code: MMs02676629

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4669 kcal/mol

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

Topological Properties
Globularity: 0.0856378	Sterimol/B1: 2.46082	Sterimol/B2: 3.36164	Sterimol/B3: 4.35262
Sterimol/B4: 5.60482	Sterimol/L: 10.662

Surface and Volume Properties
Accessible surface: 372.839	Positive charged surface: 261.45	Negative charged surface: 111.389	Volume: 176
Hydrophobic surface: 312.832	Hydrophilic surface: 60.007

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.