MMsINC Database Search


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MMsINC code: MMs02328244

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1C(CC(=C)C1=O)(C)c1ccc(cc1)CCCC(OCC)=O

InChI:

InChI=1/C18H22O4/c1-4-21-16(19)7-5-6-14-8-10-15(11-9-14)18(3)12-13(2)17(20)22-18/h8-11H,2,4-7,12H2,1,3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2426 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.79795	SlogP: 3.60217	Reactive groups: 1

Topological Properties
Globularity: 0.0494163	Sterimol/B1: 3.09877	Sterimol/B2: 4.00737	Sterimol/B3: 4.0437
Sterimol/B4: 4.15495	Sterimol/L: 19.8925

Surface and Volume Properties
Accessible surface: 595.731	Positive charged surface: 378.345	Negative charged surface: 217.386	Volume: 305.375
Hydrophobic surface: 420.544	Hydrophilic surface: 175.187

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.