MMsINC Database Search


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MMsINC code: MMs01394044

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

Oc1cc(ccc1O)C(C)c1ccccc1

InChI:

InChI=1/C14H14O2/c1-10(11-5-3-2-4-6-11)12-7-8-13(15)14(16)9-12/h2-10,15-16H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2718 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.29258	SlogP: 3.2496	Reactive groups: 0

Topological Properties
Globularity: 0.277501	Sterimol/B1: 2.17017	Sterimol/B2: 2.1841	Sterimol/B3: 5.69592
Sterimol/B4: 5.70034	Sterimol/L: 12.1504

Surface and Volume Properties
Accessible surface: 426.325	Positive charged surface: 257.571	Negative charged surface: 168.754	Volume: 217.125
Hydrophobic surface: 311.854	Hydrophilic surface: 114.471

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.