MMsINC Database Search


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MMsINC code: MMs00112306

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1CC2(CC(C1c1ccc(OC(=O)C)cc1)C(=CC2)C)COC(=O)C

InChI:

InChI=1/C20H24O5/c1-13-8-9-20(11-23-14(2)21)10-18(13)19(24-12-20)16-4-6-17(7-5-16)25-15(3)22/h4-8,18-19H,9-12H2,1-3H3/t18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.921 kcal/mol

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

Topological Properties
Globularity: 0.0909476	Sterimol/B1: 1.98388	Sterimol/B2: 3.68848	Sterimol/B3: 3.72189
Sterimol/B4: 10.9943	Sterimol/L: 15.7145

Surface and Volume Properties
Accessible surface: 600.752	Positive charged surface: 383.998	Negative charged surface: 216.755	Volume: 331.375
Hydrophobic surface: 491.947	Hydrophilic surface: 108.805

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.