MMsINC Database Search


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MMsINC code: MMs02851833

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O(C(=O)c1ccccc1)C(CCC=C(C)C)(C=C)C

InChI:

InChI=1/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3032 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -4.45767	SlogP: 4.5345	Reactive groups: 0

Topological Properties
Globularity: 0.0866201	Sterimol/B1: 2.91547	Sterimol/B2: 3.2707	Sterimol/B3: 4.09103
Sterimol/B4: 7.57914	Sterimol/L: 15.0878

Surface and Volume Properties
Accessible surface: 520.983	Positive charged surface: 317	Negative charged surface: 203.982	Volume: 281.25
Hydrophobic surface: 443.823	Hydrophilic surface: 77.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.