MMsINC Database Search


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MMsINC code: MMs00723674

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(CC#CCOc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H16O3/c1-18-15-9-11-17(12-10-15)20-14-6-5-13-19-16-7-3-2-4-8-16/h2-4,7-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6698 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.2586	SlogP: 3.15641	Reactive groups: 0

Topological Properties
Globularity: 0.00437901	Sterimol/B1: 2.37615	Sterimol/B2: 2.37858	Sterimol/B3: 2.97809
Sterimol/B4: 5.3591	Sterimol/L: 20.7666

Surface and Volume Properties
Accessible surface: 560.292	Positive charged surface: 343.29	Negative charged surface: 217.003	Volume: 275.75
Hydrophobic surface: 479.053	Hydrophilic surface: 81.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.