MMsINC Database Search


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MMsINC code: MMs03715279

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O1C2=C(CCCC2)C(O)=C(C(CC)c2ccccc2)C1=O

InChI:

InChI=1/C18H20O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0235 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.72769	SlogP: 4.3772	Reactive groups: 0

Topological Properties
Globularity: 0.176459	Sterimol/B1: 2.42165	Sterimol/B2: 3.25944	Sterimol/B3: 4.93283
Sterimol/B4: 7.10289	Sterimol/L: 13.3257

Surface and Volume Properties
Accessible surface: 510.09	Positive charged surface: 331.652	Negative charged surface: 178.438	Volume: 282.75
Hydrophobic surface: 426.909	Hydrophilic surface: 83.181

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.