MMsINC Database Search


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MMsINC code: MMs03420581

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O(C(=O)C1CCc2c1ccc(c2)C1CCCCC1)CC

InChI:

InChI=1/C18H24O2/c1-2-20-18(19)17-11-9-15-12-14(8-10-16(15)17)13-6-4-3-5-7-13/h8,10,12-13,17H,2-7,9,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3049 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -5.67692	SlogP: 4.32717	Reactive groups: 0

Topological Properties
Globularity: 0.0812147	Sterimol/B1: 2.11835	Sterimol/B2: 3.37393	Sterimol/B3: 3.49102
Sterimol/B4: 8.41261	Sterimol/L: 14.9721

Surface and Volume Properties
Accessible surface: 540.582	Positive charged surface: 403.802	Negative charged surface: 136.78	Volume: 289.25
Hydrophobic surface: 490.945	Hydrophilic surface: 49.637

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.