MMsINC Database Search


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MMsINC code: MMs02334038

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)C(O)(CCc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6536 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.92242	SlogP: 3.38157	Reactive groups: 0

Topological Properties
Globularity: 0.107334	Sterimol/B1: 2.31633	Sterimol/B2: 3.10862	Sterimol/B3: 3.78052
Sterimol/B4: 8.50641	Sterimol/L: 15.5775

Surface and Volume Properties
Accessible surface: 550.824	Positive charged surface: 336.382	Negative charged surface: 214.442	Volume: 290.25
Hydrophobic surface: 471.218	Hydrophilic surface: 79.606

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.