MMsINC Database Search


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MMsINC code: MMs02214678

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

O(CC(O)C)c1ccc(cc1)C(C)(C)c1ccc(OCC(O)C)cc1

InChI:

InChI=1/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.987 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -4.8818	SlogP: 3.5317	Reactive groups: 0

Topological Properties
Globularity: 0.064495	Sterimol/B1: 2.15031	Sterimol/B2: 3.61458	Sterimol/B3: 3.91416
Sterimol/B4: 8.8256	Sterimol/L: 19.0849

Surface and Volume Properties
Accessible surface: 652.46	Positive charged surface: 450.218	Negative charged surface: 202.242	Volume: 356.125
Hydrophobic surface: 481.352	Hydrophilic surface: 171.108

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.