MMsINC Database Search


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MMsINC code: MMs01222670

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

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

InChI:

InChI=1/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3406 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.20299	SlogP: 3.31524	Reactive groups: 0

Topological Properties
Globularity: 0.118238	Sterimol/B1: 2.47	Sterimol/B2: 2.74334	Sterimol/B3: 4.14496
Sterimol/B4: 7.04837	Sterimol/L: 13.9251

Surface and Volume Properties
Accessible surface: 477.037	Positive charged surface: 264.276	Negative charged surface: 212.761	Volume: 246.375
Hydrophobic surface: 405.532	Hydrophilic surface: 71.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.