MMsINC Database Search


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MMsINC code: MMs00021865

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

OC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H14O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11,15H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.398 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.90949	SlogP: 3.5024	Reactive groups: 0

Topological Properties
Globularity: 0.0324393	Sterimol/B1: 2.14263	Sterimol/B2: 3.71719	Sterimol/B3: 3.81407
Sterimol/B4: 4.03197	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 425.071	Positive charged surface: 221.292	Negative charged surface: 193.523	Volume: 211.25
Hydrophobic surface: 359.821	Hydrophilic surface: 65.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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.