MMsINC Database Search


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MMsINC code: MMs02756119

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC(=O)C(C)c1cc(ccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9419 kcal/mol

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

Topological Properties
Globularity: 0.119592	Sterimol/B1: 2.1685	Sterimol/B2: 3.1023	Sterimol/B3: 5.18967
Sterimol/B4: 6.05483	Sterimol/L: 14.0892

Surface and Volume Properties
Accessible surface: 478.123	Positive charged surface: 285.578	Negative charged surface: 192.545	Volume: 247.25
Hydrophobic surface: 372.009	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

MMs02756120
PUBCHEM-ZINC01009785