MMsINC Database Search


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MMsINC code: MMs00465709

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C)c1cc(ccc1)C(O)c1ccccc1

InChI:

InChI=1/C14H14O2/c1-16-13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10,14-15H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2806 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.97418	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.128795	Sterimol/B1: 2.8727	Sterimol/B2: 3.25724	Sterimol/B3: 4.26522
Sterimol/B4: 5.25326	Sterimol/L: 13.047

Surface and Volume Properties
Accessible surface: 435.455	Positive charged surface: 263.808	Negative charged surface: 171.648	Volume: 220.125
Hydrophobic surface: 386.013	Hydrophilic surface: 49.442

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.