MMsINC Database Search


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MMsINC code: MMs02756826

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O1c2c(CCC1c1ccccc1)cccc2

InChI:

InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0391 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.5888	SlogP: 3.84837	Reactive groups: 0

Topological Properties
Globularity: 0.0688962	Sterimol/B1: 3.01571	Sterimol/B2: 3.20991	Sterimol/B3: 3.52381
Sterimol/B4: 4.58204	Sterimol/L: 14.1028

Surface and Volume Properties
Accessible surface: 437.349	Positive charged surface: 258.026	Negative charged surface: 179.323	Volume: 221.75
Hydrophobic surface: 433.59	Hydrophilic surface: 3.759

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.