MMsINC Database Search


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MMsINC code: MMs02879273

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)CC(O)(Cc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H20O3/c1-2-21-17(19)14-18(20,16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5344 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.60257	SlogP: 3.38157	Reactive groups: 1

Topological Properties
Globularity: 0.12179	Sterimol/B1: 3.77296	Sterimol/B2: 3.78733	Sterimol/B3: 3.835
Sterimol/B4: 6.50546	Sterimol/L: 15.7224

Surface and Volume Properties
Accessible surface: 531.675	Positive charged surface: 351.417	Negative charged surface: 180.258	Volume: 291.375
Hydrophobic surface: 464.244	Hydrophilic surface: 67.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.