MMsINC Database Search


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MMsINC code: MMs02673217

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC(=O)C(C)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C16H16O2/c1-12(16(17)18)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8287 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.7339	SlogP: 3.46547	Reactive groups: 0

Topological Properties
Globularity: 0.133944	Sterimol/B1: 3.25224	Sterimol/B2: 3.46662	Sterimol/B3: 4.38577
Sterimol/B4: 4.82957	Sterimol/L: 13.7923

Surface and Volume Properties
Accessible surface: 482.356	Positive charged surface: 286.32	Negative charged surface: 196.036	Volume: 246.625
Hydrophobic surface: 376.242	Hydrophilic surface: 106.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02673218
PUBCHEM-ZINC00395743