MMsINC Database Search


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MMsINC code: MMs02878812

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

O(Cc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C15H16O/c1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.544 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.7429	SlogP: 4.24462	Reactive groups: 0

Topological Properties
Globularity: 0.119154	Sterimol/B1: 2.41058	Sterimol/B2: 3.61812	Sterimol/B3: 3.73389
Sterimol/B4: 5.17082	Sterimol/L: 15.0057

Surface and Volume Properties
Accessible surface: 489.293	Positive charged surface: 291.828	Negative charged surface: 197.465	Volume: 230.875
Hydrophobic surface: 473.031	Hydrophilic surface: 16.262

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.