MMsINC Database Search


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MMsINC code: MMs02791911

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC(=O)Cc1ccccc1-c1cc(ccc1)CC

InChI:

InChI=1/C16H16O2/c1-2-12-6-5-8-13(10-12)15-9-4-3-7-14(15)11-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6284 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.83127	SlogP: 3.54304	Reactive groups: 0

Topological Properties
Globularity: 0.199045	Sterimol/B1: 3.05321	Sterimol/B2: 3.61967	Sterimol/B3: 4.8296
Sterimol/B4: 5.29706	Sterimol/L: 12.77

Surface and Volume Properties
Accessible surface: 466.436	Positive charged surface: 280.11	Negative charged surface: 184.359	Volume: 247.5
Hydrophobic surface: 364.491	Hydrophilic surface: 101.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02791912
PUBCHEM-ZINC01258064