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MMsINC code: MMs03215334

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C(CC1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C16H14O/c1-11(17)10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7929 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.06388	SlogP: 3.778	Reactive groups: 1

Topological Properties
Globularity: 0.07083	Sterimol/B1: 2.48024	Sterimol/B2: 2.66778	Sterimol/B3: 3.86787
Sterimol/B4: 7.91387	Sterimol/L: 12.5687

Surface and Volume Properties
Accessible surface: 435.749	Positive charged surface: 244.241	Negative charged surface: 182.559	Volume: 230.5
Hydrophobic surface: 412.899	Hydrophilic surface: 22.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.