MMsINC Database Search


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MMsINC code: MMs02277132

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C(=O)C(C(C)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H20O2/c1-3-20-18(19)17(16-12-8-5-9-13-16)14(2)15-10-6-4-7-11-15/h4-14,17H,3H2,1-2H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5418 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.37444	SlogP: 4.137	Reactive groups: 0

Topological Properties
Globularity: 0.174832	Sterimol/B1: 3.23667	Sterimol/B2: 4.47143	Sterimol/B3: 4.75096
Sterimol/B4: 6.26971	Sterimol/L: 14.7739

Surface and Volume Properties
Accessible surface: 524.796	Positive charged surface: 341.956	Negative charged surface: 182.84	Volume: 285.375
Hydrophobic surface: 462.252	Hydrophilic surface: 62.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.