MMsINC Database Search


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MMsINC code: MMs03299781

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O1c2c(cccc2)C(O)C(C)C1c1ccccc1

InChI:

InChI=1/C16H16O2/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-11,15-17H,1H3/t11-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7547 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.52656	SlogP: 3.6808	Reactive groups: 0

Topological Properties
Globularity: 0.0792252	Sterimol/B1: 2.20857	Sterimol/B2: 2.53023	Sterimol/B3: 3.74834
Sterimol/B4: 6.75315	Sterimol/L: 14.0994

Surface and Volume Properties
Accessible surface: 454.085	Positive charged surface: 278.186	Negative charged surface: 175.9	Volume: 243.875
Hydrophobic surface: 396.983	Hydrophilic surface: 57.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.