MMsINC Database Search


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MMsINC code: MMs00003898

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O=C(CCCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6734 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -3.75465	SlogP: 3.9225	Reactive groups: 0

Topological Properties
Globularity: 0.00694816	Sterimol/B1: 2.37401	Sterimol/B2: 2.37655	Sterimol/B3: 3.36226
Sterimol/B4: 4.72863	Sterimol/L: 17.597

Surface and Volume Properties
Accessible surface: 517.866	Positive charged surface: 293.095	Negative charged surface: 224.77	Volume: 264.375
Hydrophobic surface: 451.841	Hydrophilic surface: 66.025

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.