MMsINC Database Search


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MMsINC code: MMs00303042

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1CC2(CC(C1c1ccccc1OC(=O)C)C(=CC2)C)COC(=O)C

InChI:

InChI=1/C20H24O5/c1-13-8-9-20(11-23-14(2)21)10-17(13)19(24-12-20)16-6-4-5-7-18(16)25-15(3)22/h4-8,17,19H,9-12H2,1-3H3/t17-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.435 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -3.19509	SlogP: 3.6845	Reactive groups: 0

Topological Properties
Globularity: 0.412974	Sterimol/B1: 2.16103	Sterimol/B2: 4.91799	Sterimol/B3: 5.94291
Sterimol/B4: 9.1871	Sterimol/L: 13.6539

Surface and Volume Properties
Accessible surface: 588.589	Positive charged surface: 375.665	Negative charged surface: 212.924	Volume: 332.625
Hydrophobic surface: 497.97	Hydrophilic surface: 90.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.