MMsINC Database Search


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MMsINC code: MMs01763167

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C1CCC(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H14O/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-9,13H,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7748 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -3.91326	SlogP: 3.795	Reactive groups: 0

Topological Properties
Globularity: 0.166941	Sterimol/B1: 3.42973	Sterimol/B2: 4.20158	Sterimol/B3: 4.67761
Sterimol/B4: 5.32646	Sterimol/L: 12.0229

Surface and Volume Properties
Accessible surface: 428.737	Positive charged surface: 245.63	Negative charged surface: 183.106	Volume: 230.5
Hydrophobic surface: 389.082	Hydrophilic surface: 39.655

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.