MMsINC Database Search


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MMsINC code: MMs02999047

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

O=C1CCc2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C15H12O/c16-13-8-6-11-4-3-9-1-2-10-5-7-12(13)15(11)14(9)10/h3-5,7H,1-2,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8563 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -4.47926	SlogP: 3.06721	Reactive groups: 0

Topological Properties
Globularity: 0.0459225	Sterimol/B1: 2.44024	Sterimol/B2: 2.7482	Sterimol/B3: 3.02725
Sterimol/B4: 7.31471	Sterimol/L: 11.0011

Surface and Volume Properties
Accessible surface: 395.995	Positive charged surface: 240.363	Negative charged surface: 145.417	Volume: 205.875
Hydrophobic surface: 355.258	Hydrophilic surface: 40.737

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.