MMsINC Database Search


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MMsINC code: MMs02284833

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

O(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14O/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2162 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.53037	SlogP: 3.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0954767	Sterimol/B1: 2.24178	Sterimol/B2: 2.37651	Sterimol/B3: 4.88777
Sterimol/B4: 5.22994	Sterimol/L: 13.9159

Surface and Volume Properties
Accessible surface: 430.18	Positive charged surface: 244.553	Negative charged surface: 185.626	Volume: 213.375
Hydrophobic surface: 408.17	Hydrophilic surface: 22.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.