MMsINC Database Search


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MMsINC code: MMs03542341

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

Oc1cc(ccc1)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9318 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.51423	SlogP: 3.17734	Reactive groups: 0

Topological Properties
Globularity: 0.0271411	Sterimol/B1: 2.55749	Sterimol/B2: 2.93197	Sterimol/B3: 3.63831
Sterimol/B4: 4.11828	Sterimol/L: 14.2309

Surface and Volume Properties
Accessible surface: 440.248	Positive charged surface: 250.1	Negative charged surface: 190.148	Volume: 212
Hydrophobic surface: 387.873	Hydrophilic surface: 52.375

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.