MMsINC Database Search


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MMsINC code: MMs00283547

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9128 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.55227	SlogP: 4.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0191711	Sterimol/B1: 2.68646	Sterimol/B2: 3.21032	Sterimol/B3: 3.74486
Sterimol/B4: 4.78302	Sterimol/L: 18.3528

Surface and Volume Properties
Accessible surface: 527.102	Positive charged surface: 323.341	Negative charged surface: 203.761	Volume: 265.875
Hydrophobic surface: 462.745	Hydrophilic surface: 64.357

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.