MMsINC Database Search


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MMsINC code: MMs02825620

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

O(C(=O)Cc1ccccc1)CCC(CCCC(C)=C)C

InChI:

InChI=1/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4055 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -5.42618	SlogP: 4.54487	Reactive groups: 1

Topological Properties
Globularity: 0.0386501	Sterimol/B1: 2.32446	Sterimol/B2: 2.51745	Sterimol/B3: 4.20539
Sterimol/B4: 5.27659	Sterimol/L: 19.8841

Surface and Volume Properties
Accessible surface: 608.77	Positive charged surface: 402.317	Negative charged surface: 206.453	Volume: 307.5
Hydrophobic surface: 517.948	Hydrophilic surface: 90.822

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.