MMsINC Database Search


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MMsINC code: MMs02118586

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccc(cc1)CCCCC)C

InChI:

InChI=1/C20H24O2/c1-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-20(21)22-2/h7-14H,3-6,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.119 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -6.78926	SlogP: 4.80174	Reactive groups: 1

Topological Properties
Globularity: 0.0455809	Sterimol/B1: 2.85004	Sterimol/B2: 3.6211	Sterimol/B3: 3.63335
Sterimol/B4: 4.73685	Sterimol/L: 20.8656

Surface and Volume Properties
Accessible surface: 617.707	Positive charged surface: 410.682	Negative charged surface: 196.404	Volume: 320.375
Hydrophobic surface: 556.421	Hydrophilic surface: 61.286

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