MMsINC Database Search


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MMsINC code: MMs02177891

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

Oc1ccccc1CCc1ccccc1

InChI:

InChI=1/C14H14O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6046 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.20078	SlogP: 3.17734	Reactive groups: 0

Topological Properties
Globularity: 0.0318465	Sterimol/B1: 2.55554	Sterimol/B2: 2.90474	Sterimol/B3: 3.78723
Sterimol/B4: 4.02136	Sterimol/L: 14.2492

Surface and Volume Properties
Accessible surface: 430.349	Positive charged surface: 247.035	Negative charged surface: 183.315	Volume: 213.5
Hydrophobic surface: 390.696	Hydrophilic surface: 39.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.