MMsINC Database Search


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MMsINC code: MMs02791361

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O=Cc1cc(ccc1)-c1ccccc1CC

InChI:

InChI=1/C15H14O/c1-2-13-7-3-4-9-15(13)14-8-5-6-12(10-14)11-16/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2864 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.80651	SlogP: 3.72847	Reactive groups: 1

Topological Properties
Globularity: 0.180229	Sterimol/B1: 2.2236	Sterimol/B2: 2.53822	Sterimol/B3: 5.18368
Sterimol/B4: 6.77313	Sterimol/L: 12.8647

Surface and Volume Properties
Accessible surface: 433.026	Positive charged surface: 255.852	Negative charged surface: 174.571	Volume: 225.375
Hydrophobic surface: 349.265	Hydrophilic surface: 83.761

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.