MMsINC Database Search


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MMsINC code: MMs00760843

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(CC)C(OC)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H20O3/c1-4-17(18(19)20-3)21-16-11-9-15(10-12-16)14-7-5-13(2)6-8-14/h5-12,17H,4H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.309 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.27271	SlogP: 3.99242	Reactive groups: 0

Topological Properties
Globularity: 0.0605996	Sterimol/B1: 2.19425	Sterimol/B2: 2.39446	Sterimol/B3: 5.7452
Sterimol/B4: 5.83442	Sterimol/L: 18.1029

Surface and Volume Properties
Accessible surface: 550.276	Positive charged surface: 342.142	Negative charged surface: 196.781	Volume: 292
Hydrophobic surface: 488.348	Hydrophilic surface: 61.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.