MMsINC Database Search


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MMsINC code: MMs02176394

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

Oc1ccc(cc1C(O)c1ccccc1)C

InChI:

InChI=1/C14H14O2/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,14-16H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3272 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.03577	SlogP: 2.87782	Reactive groups: 0

Topological Properties
Globularity: 0.157066	Sterimol/B1: 2.71959	Sterimol/B2: 2.82773	Sterimol/B3: 4.59665
Sterimol/B4: 6.1782	Sterimol/L: 12.3022

Surface and Volume Properties
Accessible surface: 426.549	Positive charged surface: 242.704	Negative charged surface: 183.845	Volume: 220.125
Hydrophobic surface: 355.505	Hydrophilic surface: 71.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.