MMsINC Database Search


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MMsINC code: MMs00760853

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

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

InChI:

InChI=1/C20H24O3/c1-5-19(20(21)22-14(2)3)23-18-12-10-17(11-13-18)16-8-6-15(4)7-9-16/h6-14,19H,5H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.78 kcal/mol

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

Topological Properties
Globularity: 0.0668747	Sterimol/B1: 2.54109	Sterimol/B2: 3.43173	Sterimol/B3: 5.13428
Sterimol/B4: 6.96217	Sterimol/L: 19.5712

Surface and Volume Properties
Accessible surface: 607.438	Positive charged surface: 364.661	Negative charged surface: 231.424	Volume: 325.25
Hydrophobic surface: 513.378	Hydrophilic surface: 94.06

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.