MMsINC Database Search


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MMsINC code: MMs00610319

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1C)c1cccc(C)c1C

InChI:

InChI=1/C16H16O2/c1-11-8-6-10-15(13(11)3)18-16(17)14-9-5-4-7-12(14)2/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.529 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.60725	SlogP: 3.83106	Reactive groups: 0

Topological Properties
Globularity: 0.130173	Sterimol/B1: 2.30845	Sterimol/B2: 2.44212	Sterimol/B3: 5.17521
Sterimol/B4: 5.73906	Sterimol/L: 14.1956

Surface and Volume Properties
Accessible surface: 476.692	Positive charged surface: 278.635	Negative charged surface: 198.057	Volume: 250
Hydrophobic surface: 462.163	Hydrophilic surface: 14.529

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.