MMsINC Database Search


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MMsINC code: MMs00760856

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

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

InChI:

InChI=1/C20H24O3/c1-5-15(3)22-20(21)16(4)23-19-12-10-18(11-13-19)17-8-6-14(2)7-9-17/h6-13,15-16H,5H2,1-4H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2444 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -5.92713	SlogP: 4.77102	Reactive groups: 0

Topological Properties
Globularity: 0.0451061	Sterimol/B1: 2.43805	Sterimol/B2: 2.47465	Sterimol/B3: 5.33903
Sterimol/B4: 6.48053	Sterimol/L: 19.4185

Surface and Volume Properties
Accessible surface: 622.378	Positive charged surface: 366.662	Negative charged surface: 245.449	Volume: 329.875
Hydrophobic surface: 526.687	Hydrophilic surface: 95.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.